(3S,7aS)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C17H18N4O2S3 — CID 2544015

IUPAC(3S,7aS)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@]12CCC(=O)N1[C@@H](C(=O)Nc1nc(SCc3ccccc3)ns1)CS2
InChIInChI=1S/C17H18N4O2S3/c1-17-8-7-13(22)21(17)12(10-25-17)14(23)18-15-19-16(20-26-15)24-9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,18,19,20,23)/t12-,17+/m1/s1
InChIKeySNKHHBRAYJEFRD-PXAZEXFGSA-N
MW406.56 g/mol
LogP3.22
Rot. Bonds5

About (3S,7aS)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3S,7aS)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 2544015) has the molecular formula C17H18N4O2S3 and a molecular weight of 406.56 g/mol. Its IUPAC name is (3S,7aS)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3S,7aS)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID2544015
Molecular FormulaC17H18N4O2S3
Molecular Weight406.56 g/mol
Exact Mass406.06
IUPAC Name(3S,7aS)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@]12CCC(=O)N1[C@@H](C(=O)Nc1nc(SCc3ccccc3)ns1)CS2
InChIInChI=1S/C17H18N4O2S3/c1-17-8-7-13(22)21(17)12(10-25-17)14(23)18-15-19-16(20-26-15)24-9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,18,19,20,23)/t12-,17+/m1/s1
InChIKeySNKHHBRAYJEFRD-PXAZEXFGSA-N
XLogP3.22
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,7aS)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3S,7aS)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 2544015) is (3S,7aS)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3S,7aS)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3S,7aS)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1nc(SCc3ccccc3)ns1)CS2.
What is the InChIKey of (3S,7aS)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is SNKHHBRAYJEFRD-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H18N4O2S3/c1-17-8-7-13(22)21(17)12(10-25-17)14(23)18-15-19-16(20-26-15)24-9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,18,19,20,23)/t12-,17+/m1/s1.
What are the key properties of (3S,7aS)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3S,7aS)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 406.56 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 2544015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).