4-[[(2Z)-2-(3-benzyl-2-imino-4-oxo-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]amino]butanenitrile;4-(ethylamino)benzonitrile

C31H31N7OS2 — CID 142860461

IUPAC4-[[(2Z)-2-(3-benzyl-2-imino-4-oxo-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]amino]butanenitrile;4-(ethylamino)benzonitrile
SMILESCCNc1ccc(C#N)cc1.[H]/N=C1\S/C(=C2\Sc3cc(NCCCC#N)ccc3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H21N5OS2.C9H10N2/c1-26-17-10-9-16(25-12-6-5-11-23)13-18(17)29-21(26)19-20(28)27(22(24)30-19)14-15-7-3-2-4-8-15;1-2-11-9-5-3-8(7-10)4-6-9/h2-4,7-10,13,24-25H,5-6,12,14H2,1H3;3-6,11H,2H2,1H3/b21-19-,24-22-;
InChIKeyKTUKFLCWTOXMKR-PMFXAVBZSA-N
MW581.77 g/mol
LogP6.81
Rot. Bonds8

About 4-[[(2Z)-2-(3-benzyl-2-imino-4-oxo-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]amino]butanenitrile;4-(ethylamino)benzonitrile

4-[[(2Z)-2-(3-benzyl-2-imino-4-oxo-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]amino]butanenitrile;4-(ethylamino)benzonitrile (PubChem CID 142860461) has the molecular formula C31H31N7OS2 and a molecular weight of 581.77 g/mol. Its IUPAC name is 4-[[(2Z)-2-(3-benzyl-2-imino-4-oxo-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]amino]butanenitrile;4-(ethylamino)benzonitrile.

Molecular Properties

Compound Name4-[[(2Z)-2-(3-benzyl-2-imino-4-oxo-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]amino]butanenitrile;4-(ethylamino)benzonitrile
PubChem CID142860461
Molecular FormulaC31H31N7OS2
Molecular Weight581.77 g/mol
Exact Mass581.20
IUPAC Name4-[[(2Z)-2-(3-benzyl-2-imino-4-oxo-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]amino]butanenitrile;4-(ethylamino)benzonitrile
SMILESCCNc1ccc(C#N)cc1.[H]/N=C1\S/C(=C2\Sc3cc(NCCCC#N)ccc3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H21N5OS2.C9H10N2/c1-26-17-10-9-16(25-12-6-5-11-23)13-18(17)29-21(26)19-20(28)27(22(24)30-19)14-15-7-3-2-4-8-15;1-2-11-9-5-3-8(7-10)4-6-9/h2-4,7-10,13,24-25H,5-6,12,14H2,1H3;3-6,11H,2H2,1H3/b21-19-,24-22-;
InChIKeyKTUKFLCWTOXMKR-PMFXAVBZSA-N
XLogP6.81
TPSA119.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.77
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[(2Z)-2-(3-benzyl-2-imino-4-oxo-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]amino]butanenitrile;4-(ethylamino)benzonitrile with MolForge

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Related Compounds

(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-2-imino-1,3-thiazolidin-4-one
CID 142860495
(5E)-3-benzyl-5-[1-[5-(3-hydroxypropoxy)-N-methyl-2-sulfanylanilino]ethylidene]-2-imino-1,3-thiazolidin-4-one;4-(ethylamino)benzonitrile
CID 142264296
3-[[(5Z)-5-(6-amino-3-ethyl-1,3-benzothiazol-2-ylidene)-3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
CID 142860622
3-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-pyrrolidin-1-ylbenzonitrile
CID 72639893
3-[[3-benzyl-5-[6-[ethyl(morpholin-4-yl)amino]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
CID 91226879
2-[2-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-cyanoanilino]acetic acid
CID 72639909
3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile;pyridine
CID 90484936
tris(3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile);bis(pyridine)
CID 155823036
(5E)-3-benzyl-2-imino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazolidin-4-one
CID 142264437
N-[3-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]acetamide
CID 87373728
(5Z)-5-(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)-3-benzyl-2-imino-1,3-thiazolidin-4-one
CID 142860541
(5Z)-2-imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 142264450

Frequently Asked Questions

What is the IUPAC name of 4-[[(2Z)-2-(3-benzyl-2-imino-4-oxo-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]amino]butanenitrile;4-(ethylamino)benzonitrile?
The IUPAC name of 4-[[(2Z)-2-(3-benzyl-2-imino-4-oxo-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]amino]butanenitrile;4-(ethylamino)benzonitrile (CID 142860461) is 4-[[(2Z)-2-(3-benzyl-2-imino-4-oxo-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]amino]butanenitrile;4-(ethylamino)benzonitrile.
What is the SMILES notation for 4-[[(2Z)-2-(3-benzyl-2-imino-4-oxo-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]amino]butanenitrile;4-(ethylamino)benzonitrile?
The canonical SMILES for 4-[[(2Z)-2-(3-benzyl-2-imino-4-oxo-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]amino]butanenitrile;4-(ethylamino)benzonitrile is CCNc1ccc(C#N)cc1.[H]/N=C1\S/C(=C2\Sc3cc(NCCCC#N)ccc3N2C)C(=O)N1Cc1ccccc1.
What is the InChIKey of 4-[[(2Z)-2-(3-benzyl-2-imino-4-oxo-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]amino]butanenitrile;4-(ethylamino)benzonitrile?
The InChIKey is KTUKFLCWTOXMKR-PMFXAVBZSA-N. The full InChI is InChI=1S/C22H21N5OS2.C9H10N2/c1-26-17-10-9-16(25-12-6-5-11-23)13-18(17)29-21(26)19-20(28)27(22(24)30-19)14-15-7-3-2-4-8-15;1-2-11-9-5-3-8(7-10)4-6-9/h2-4,7-10,13,24-25H,5-6,12,14H2,1H3;3-6,11H,2H2,1H3/b21-19-,24-22-;.
What are the key properties of 4-[[(2Z)-2-(3-benzyl-2-imino-4-oxo-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]amino]butanenitrile;4-(ethylamino)benzonitrile?
4-[[(2Z)-2-(3-benzyl-2-imino-4-oxo-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]amino]butanenitrile;4-(ethylamino)benzonitrile has a molecular weight of 581.77 g/mol, XLogP of 6.81, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2Z)-2-(3-benzyl-2-imino-4-oxo-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]amino]butanenitrile;4-(ethylamino)benzonitrile is sourced from PubChem (CID 142860461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).