S-(1,3-benzothiazol-2-yl) 4-oxochromene-2-carbothioate;2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-oxochromene-2-carboxamide

C77H67N15O6S2 — CID 164951608

IUPACS-(1,3-benzothiazol-2-yl) 4-oxochromene-2-carbothioate;2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-oxochromene-2-carboxamide
SMILESCc1cc(N)c(-c2nnn(-c3ccc(CCN4CCc5cnccc5C4)cc3)n2)cc1C.Cc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5cnccc5C4)cc3)n2)cc1C.O=C(Sc1nc2ccccc2s1)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C35H31N7O3.C25H27N7.C17H9NO3S2/c1-22-17-29(30(18-23(22)2)37-35(44)33-19-31(43)28-5-3-4-6-32(28)45-33)34-38-40-42(39-34)27-9-7-24(8-10-27)12-15-41-16-13-25-20-36-14-11-26(25)21-41;1-17-13-23(24(26)14-18(17)2)25-28-30-32(29-25)22-5-3-19(4-6-22)8-11-31-12-9-20-15-27-10-7-21(20)16-31;19-12-9-14(21-13-7-3-1-5-10(12)13)16(20)23-17-18-11-6-2-4-8-15(11)22-17/h3-11,14,17-20H,12-13,15-16,21H2,1-2H3,(H,37,44);3-7,10,13-15H,8-9,11-12,16,26H2,1-2H3;1-9H
InChIKeyAPLNELYKHFWDIK-UHFFFAOYSA-N
MW1362.62 g/mol
LogP13.16
Rot. Bonds14

About S-(1,3-benzothiazol-2-yl) 4-oxochromene-2-carbothioate;2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-oxochromene-2-carboxamide

S-(1,3-benzothiazol-2-yl) 4-oxochromene-2-carbothioate;2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-oxochromene-2-carboxamide (PubChem CID 164951608) has the molecular formula C77H67N15O6S2 and a molecular weight of 1362.62 g/mol. Its IUPAC name is S-(1,3-benzothiazol-2-yl) 4-oxochromene-2-carbothioate;2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameS-(1,3-benzothiazol-2-yl) 4-oxochromene-2-carbothioate;2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-oxochromene-2-carboxamide
PubChem CID164951608
Molecular FormulaC77H67N15O6S2
Molecular Weight1362.62 g/mol
Exact Mass1361.48
IUPAC NameS-(1,3-benzothiazol-2-yl) 4-oxochromene-2-carbothioate;2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-oxochromene-2-carboxamide
SMILESCc1cc(N)c(-c2nnn(-c3ccc(CCN4CCc5cnccc5C4)cc3)n2)cc1C.Cc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5cnccc5C4)cc3)n2)cc1C.O=C(Sc1nc2ccccc2s1)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C35H31N7O3.C25H27N7.C17H9NO3S2/c1-22-17-29(30(18-23(22)2)37-35(44)33-19-31(43)28-5-3-4-6-32(28)45-33)34-38-40-42(39-34)27-9-7-24(8-10-27)12-15-41-16-13-25-20-36-14-11-26(25)21-41;1-17-13-23(24(26)14-18(17)2)25-28-30-32(29-25)22-5-3-19(4-6-22)8-11-31-12-9-20-15-27-10-7-21(20)16-31;19-12-9-14(21-13-7-3-1-5-10(12)13)16(20)23-17-18-11-6-2-4-8-15(11)22-17/h3-11,14,17-20H,12-13,15-16,21H2,1-2H3,(H,37,44);3-7,10,13-15H,8-9,11-12,16,26H2,1-2H3;1-9H
InChIKeyAPLNELYKHFWDIK-UHFFFAOYSA-N
XLogP13.16
TPSA264.96 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001362.62
LogP ≤ 513.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-(1,3-benzothiazol-2-yl) 4-oxochromene-2-carbothioate;2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-oxochromene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-(1,3-benzothiazol-2-yl) 4-oxochromene-2-carbothioate;2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-oxochromene-2-carboxamide?
The IUPAC name of S-(1,3-benzothiazol-2-yl) 4-oxochromene-2-carbothioate;2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-oxochromene-2-carboxamide (CID 164951608) is S-(1,3-benzothiazol-2-yl) 4-oxochromene-2-carbothioate;2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for S-(1,3-benzothiazol-2-yl) 4-oxochromene-2-carbothioate;2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for S-(1,3-benzothiazol-2-yl) 4-oxochromene-2-carbothioate;2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-oxochromene-2-carboxamide is Cc1cc(N)c(-c2nnn(-c3ccc(CCN4CCc5cnccc5C4)cc3)n2)cc1C.Cc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5cnccc5C4)cc3)n2)cc1C.O=C(Sc1nc2ccccc2s1)c1cc(=O)c2ccccc2o1.
What is the InChIKey of S-(1,3-benzothiazol-2-yl) 4-oxochromene-2-carbothioate;2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-oxochromene-2-carboxamide?
The InChIKey is APLNELYKHFWDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N7O3.C25H27N7.C17H9NO3S2/c1-22-17-29(30(18-23(22)2)37-35(44)33-19-31(43)28-5-3-4-6-32(28)45-33)34-38-40-42(39-34)27-9-7-24(8-10-27)12-15-41-16-13-25-20-36-14-11-26(25)21-41;1-17-13-23(24(26)14-18(17)2)25-28-30-32(29-25)22-5-3-19(4-6-22)8-11-31-12-9-20-15-27-10-7-21(20)16-31;19-12-9-14(21-13-7-3-1-5-10(12)13)16(20)23-17-18-11-6-2-4-8-15(11)22-17/h3-11,14,17-20H,12-13,15-16,21H2,1-2H3,(H,37,44);3-7,10,13-15H,8-9,11-12,16,26H2,1-2H3;1-9H.
What are the key properties of S-(1,3-benzothiazol-2-yl) 4-oxochromene-2-carbothioate;2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-oxochromene-2-carboxamide?
S-(1,3-benzothiazol-2-yl) 4-oxochromene-2-carbothioate;2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-oxochromene-2-carboxamide has a molecular weight of 1362.62 g/mol, XLogP of 13.16, 14 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,3-benzothiazol-2-yl) 4-oxochromene-2-carbothioate;2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 164951608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).