N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide

C14H14N4O2S2 — CID 56751992

IUPACN-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
SMILESCSCc1nc(CNC(=O)c2ccc3[nH]c(=O)[nH]c3c2)cs1
InChIInChI=1S/C14H14N4O2S2/c1-21-7-12-16-9(6-22-12)5-15-13(19)8-2-3-10-11(4-8)18-14(20)17-10/h2-4,6H,5,7H2,1H3,(H,15,19)(H2,17,18,20)
InChIKeyKHIPSOISVWTECO-UHFFFAOYSA-N
MW334.43 g/mol
LogP2.11
Rot. Bonds5

About N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide

N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide (PubChem CID 56751992) has the molecular formula C14H14N4O2S2 and a molecular weight of 334.43 g/mol. Its IUPAC name is N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
PubChem CID56751992
Molecular FormulaC14H14N4O2S2
Molecular Weight334.43 g/mol
Exact Mass334.06
IUPAC NameN-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
SMILESCSCc1nc(CNC(=O)c2ccc3[nH]c(=O)[nH]c3c2)cs1
InChIInChI=1S/C14H14N4O2S2/c1-21-7-12-16-9(6-22-12)5-15-13(19)8-2-3-10-11(4-8)18-14(20)17-10/h2-4,6H,5,7H2,1H3,(H,15,19)(H2,17,18,20)
InChIKeyKHIPSOISVWTECO-UHFFFAOYSA-N
XLogP2.11
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide?
The IUPAC name of N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide (CID 56751992) is N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide.
What is the SMILES notation for N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide?
The canonical SMILES for N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide is CSCc1nc(CNC(=O)c2ccc3[nH]c(=O)[nH]c3c2)cs1.
What is the InChIKey of N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide?
The InChIKey is KHIPSOISVWTECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S2/c1-21-7-12-16-9(6-22-12)5-15-13(19)8-2-3-10-11(4-8)18-14(20)17-10/h2-4,6H,5,7H2,1H3,(H,15,19)(H2,17,18,20).
What are the key properties of N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide?
N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide has a molecular weight of 334.43 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide is sourced from PubChem (CID 56751992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).