2-oxo-N-[2-(pyridin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-1,3-thiazolidine-4-carboxamide

C17H14N4O2S3 — CID 3859088

IUPAC2-oxo-N-[2-(pyridin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-1,3-thiazolidine-4-carboxamide
SMILESO=C1NC(C(=O)Nc2ccc3nc(SCc4cccnc4)sc3c2)CS1
InChIInChI=1S/C17H14N4O2S3/c22-15(13-9-24-16(23)20-13)19-11-3-4-12-14(6-11)26-17(21-12)25-8-10-2-1-5-18-7-10/h1-7,13H,8-9H2,(H,19,22)(H,20,23)
InChIKeyBSIUZYLMWMFTHQ-UHFFFAOYSA-N
MW402.53 g/mol
LogP3.75
Rot. Bonds5

About 2-oxo-N-[2-(pyridin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-1,3-thiazolidine-4-carboxamide

2-oxo-N-[2-(pyridin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-1,3-thiazolidine-4-carboxamide (PubChem CID 3859088) has the molecular formula C17H14N4O2S3 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2-oxo-N-[2-(pyridin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name2-oxo-N-[2-(pyridin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-1,3-thiazolidine-4-carboxamide
PubChem CID3859088
Molecular FormulaC17H14N4O2S3
Molecular Weight402.53 g/mol
Exact Mass402.03
IUPAC Name2-oxo-N-[2-(pyridin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-1,3-thiazolidine-4-carboxamide
SMILESO=C1NC(C(=O)Nc2ccc3nc(SCc4cccnc4)sc3c2)CS1
InChIInChI=1S/C17H14N4O2S3/c22-15(13-9-24-16(23)20-13)19-11-3-4-12-14(6-11)26-17(21-12)25-8-10-2-1-5-18-7-10/h1-7,13H,8-9H2,(H,19,22)(H,20,23)
InChIKeyBSIUZYLMWMFTHQ-UHFFFAOYSA-N
XLogP3.75
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide
CID 3542038
2-[[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 132863124
4-[[6-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid
CID 124581588
N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 23613262
2-[3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]phenyl]acetic acid
CID 65346582
methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 5004223
N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide
CID 4546732
N-[2-[2-(cyclobutylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide
CID 177333281
4-hydroxy-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 119838684
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 43702575
methyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 3750114
N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-methylbenzamide
CID 5009481

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[2-(pyridin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 2-oxo-N-[2-(pyridin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-1,3-thiazolidine-4-carboxamide (CID 3859088) is 2-oxo-N-[2-(pyridin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 2-oxo-N-[2-(pyridin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 2-oxo-N-[2-(pyridin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-1,3-thiazolidine-4-carboxamide is O=C1NC(C(=O)Nc2ccc3nc(SCc4cccnc4)sc3c2)CS1.
What is the InChIKey of 2-oxo-N-[2-(pyridin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is BSIUZYLMWMFTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S3/c22-15(13-9-24-16(23)20-13)19-11-3-4-12-14(6-11)26-17(21-12)25-8-10-2-1-5-18-7-10/h1-7,13H,8-9H2,(H,19,22)(H,20,23).
What are the key properties of 2-oxo-N-[2-(pyridin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-1,3-thiazolidine-4-carboxamide?
2-oxo-N-[2-(pyridin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 402.53 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[2-(pyridin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 3859088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).