N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide

C62H50N14O4S2 — CID 159117155

IUPACN-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide
SMILESC=CC(=O)Cc1cccc(C(=O)Nc2ccc(Nc3nccc(/C(C#N)=C4/Nc5ccccc5S4)n3)cc2)c1.CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(/C(C#N)=C4/Nc5ccccc5S4)n3)cc2)c1
InChIInChI=1S/C32H28N8O2S.C30H22N6O2S/c1-40(2)18-6-11-29(41)35-24-8-5-7-21(19-24)30(42)36-22-12-14-23(15-13-22)37-32-34-17-16-26(39-32)25(20-33)31-38-27-9-3-4-10-28(27)43-31;1-2-23(37)17-19-6-5-7-20(16-19)28(38)33-21-10-12-22(13-11-21)34-30-32-15-14-25(36-30)24(18-31)29-35-26-8-3-4-9-27(26)39-29/h3-17,19,38H,18H2,1-2H3,(H,35,41)(H,36,42)(H,34,37,39);2-16,35H,1,17H2,(H,33,38)(H,32,34,36)/b11-6+,31-25-;29-24-
InChIKeyKFFPUDJHDINXOV-RJOUMVNMSA-N
MW1119.31 g/mol
LogP12.12
Rot. Bonds17

About N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide

N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide (PubChem CID 159117155) has the molecular formula C62H50N14O4S2 and a molecular weight of 1119.31 g/mol. Its IUPAC name is N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide.

Molecular Properties

Compound NameN-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide
PubChem CID159117155
Molecular FormulaC62H50N14O4S2
Molecular Weight1119.31 g/mol
Exact Mass1118.36
IUPAC NameN-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide
SMILESC=CC(=O)Cc1cccc(C(=O)Nc2ccc(Nc3nccc(/C(C#N)=C4/Nc5ccccc5S4)n3)cc2)c1.CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(/C(C#N)=C4/Nc5ccccc5S4)n3)cc2)c1
InChIInChI=1S/C32H28N8O2S.C30H22N6O2S/c1-40(2)18-6-11-29(41)35-24-8-5-7-21(19-24)30(42)36-22-12-14-23(15-13-22)37-32-34-17-16-26(39-32)25(20-33)31-38-27-9-3-4-10-28(27)43-31;1-2-23(37)17-19-6-5-7-20(16-19)28(38)33-21-10-12-22(13-11-21)34-30-32-15-14-25(36-30)24(18-31)29-35-26-8-3-4-9-27(26)39-29/h3-17,19,38H,18H2,1-2H3,(H,35,41)(H,36,42)(H,34,37,39);2-16,35H,1,17H2,(H,33,38)(H,32,34,36)/b11-6+,31-25-;29-24-
InChIKeyKFFPUDJHDINXOV-RJOUMVNMSA-N
XLogP12.12
TPSA254.87 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001119.31
LogP ≤ 512.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide with MolForge

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Related Compounds

N-[4-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 91899090
N-[4-[[4-[(Z)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 57340690
N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 89590759
N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(prop-2-enoylamino)benzamide
CID 89590796
N-[4-[[4-[(Z)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]benzamide
CID 117649163
N-[4-[[4-[cyano(2,3-dihydro-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 117649176
N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide
CID 117649178
N-[4-[[4-[cyano(2,3-dihydro-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide
CID 123211763
N-[4-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide
CID 123742268
6-[4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carbonyl]-3H-1,3-benzothiazol-2-one
CID 156084714
N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(prop-2-enoylamino)benzamide;3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 157077570
3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide;N-[3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 157604370

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide?
The IUPAC name of N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide (CID 159117155) is N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide.
What is the SMILES notation for N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide?
The canonical SMILES for N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide is C=CC(=O)Cc1cccc(C(=O)Nc2ccc(Nc3nccc(/C(C#N)=C4/Nc5ccccc5S4)n3)cc2)c1.CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(/C(C#N)=C4/Nc5ccccc5S4)n3)cc2)c1.
What is the InChIKey of N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide?
The InChIKey is KFFPUDJHDINXOV-RJOUMVNMSA-N. The full InChI is InChI=1S/C32H28N8O2S.C30H22N6O2S/c1-40(2)18-6-11-29(41)35-24-8-5-7-21(19-24)30(42)36-22-12-14-23(15-13-22)37-32-34-17-16-26(39-32)25(20-33)31-38-27-9-3-4-10-28(27)43-31;1-2-23(37)17-19-6-5-7-20(16-19)28(38)33-21-10-12-22(13-11-21)34-30-32-15-14-25(36-30)24(18-31)29-35-26-8-3-4-9-27(26)39-29/h3-17,19,38H,18H2,1-2H3,(H,35,41)(H,36,42)(H,34,37,39);2-16,35H,1,17H2,(H,33,38)(H,32,34,36)/b11-6+,31-25-;29-24-.
What are the key properties of N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide?
N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide has a molecular weight of 1119.31 g/mol, XLogP of 12.12, 17 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide is sourced from PubChem (CID 159117155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).