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

C18H20N4O2S3 — CID 4790679

IUPAC7a-methyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCc1ccc(CSc2nnc(NC(=O)C3CSC4(C)CCC(=O)N34)s2)cc1
InChIInChI=1S/C18H20N4O2S3/c1-11-3-5-12(6-4-11)9-25-17-21-20-16(27-17)19-15(24)13-10-26-18(2)8-7-14(23)22(13)18/h3-6,13H,7-10H2,1-2H3,(H,19,20,24)
InChIKeyIPJZMXMIVLSUAB-UHFFFAOYSA-N
MW420.59 g/mol
LogP3.53
Rot. Bonds5

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

7a-methyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 4790679) has the molecular formula C18H20N4O2S3 and a molecular weight of 420.59 g/mol. Its IUPAC name is 7a-methyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name7a-methyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID4790679
Molecular FormulaC18H20N4O2S3
Molecular Weight420.59 g/mol
Exact Mass420.07
IUPAC Name7a-methyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCc1ccc(CSc2nnc(NC(=O)C3CSC4(C)CCC(=O)N34)s2)cc1
InChIInChI=1S/C18H20N4O2S3/c1-11-3-5-12(6-4-11)9-25-17-21-20-16(27-17)19-15(24)13-10-26-18(2)8-7-14(23)22(13)18/h3-6,13H,7-10H2,1-2H3,(H,19,20,24)
InChIKeyIPJZMXMIVLSUAB-UHFFFAOYSA-N
XLogP3.53
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(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
7a-methyl-N-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55467128
(3R,7aR)-N-(3,5-dimethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9097116
(3S,7aR)-N-(2-chloro-4-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8885874
(3S,7aR)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 31302077
7a-methyl-5-oxo-N-[4-(1,3-thiazol-2-yl)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 17405550
(3R,7aS)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8780710
3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
CID 3299206
2-(1-adamantyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 7921691
(3S,7aS)-N-(2,3-dimethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8714196
(3R,7aS)-N-[2-(4-ethylphenyl)propan-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 96570014
7a-methyl-5-oxo-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 86982820

Frequently Asked Questions

What is the IUPAC name of 7a-methyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of 7a-methyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 4790679) is 7a-methyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for 7a-methyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for 7a-methyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is Cc1ccc(CSc2nnc(NC(=O)C3CSC4(C)CCC(=O)N34)s2)cc1.
What is the InChIKey of 7a-methyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is IPJZMXMIVLSUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S3/c1-11-3-5-12(6-4-11)9-25-17-21-20-16(27-17)19-15(24)13-10-26-18(2)8-7-14(23)22(13)18/h3-6,13H,7-10H2,1-2H3,(H,19,20,24).
What are the key properties of 7a-methyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
7a-methyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 420.59 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 4790679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).