4-[[4-carbamoyl-5-(2-methylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid

C17H20N4O4S2 — CID 18550940

IUPAC4-[[4-carbamoyl-5-(2-methylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid
SMILESCC(C)CNC(=O)Nc1snc(C(S)c2ccc(C(=O)O)cc2)c1C(N)=O
InChIInChI=1S/C17H20N4O4S2/c1-8(2)7-19-17(25)20-15-11(14(18)22)12(21-27-15)13(26)9-3-5-10(6-4-9)16(23)24/h3-6,8,13,26H,7H2,1-2H3,(H2,18,22)(H,23,24)(H2,19,20,25)
InChIKeyZHAIQFPQJQJFAF-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.74
Rot. Bonds7

About 4-[[4-carbamoyl-5-(2-methylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid

4-[[4-carbamoyl-5-(2-methylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid (PubChem CID 18550940) has the molecular formula C17H20N4O4S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 4-[[4-carbamoyl-5-(2-methylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-carbamoyl-5-(2-methylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid
PubChem CID18550940
Molecular FormulaC17H20N4O4S2
Molecular Weight408.51 g/mol
Exact Mass408.09
IUPAC Name4-[[4-carbamoyl-5-(2-methylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid
SMILESCC(C)CNC(=O)Nc1snc(C(S)c2ccc(C(=O)O)cc2)c1C(N)=O
InChIInChI=1S/C17H20N4O4S2/c1-8(2)7-19-17(25)20-15-11(14(18)22)12(21-27-15)13(26)9-3-5-10(6-4-9)16(23)24/h3-6,8,13,26H,7H2,1-2H3,(H2,18,22)(H,23,24)(H2,19,20,25)
InChIKeyZHAIQFPQJQJFAF-UHFFFAOYSA-N
XLogP2.74
TPSA134.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid
CID 18550381
4-(2-methylpropylcarbamoylamino)benzoic acid
CID 39732866
3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18549927
3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54354550
5-(methylcarbamoylamino)-3-pentan-2-yl-1,2-thiazole-4-carboxamide
CID 134096897
3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid
CID 63190192
3-hexylsulfanyl-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54426527
3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54090381
3-[dichloro(phenyl)methoxy]-5-[(2-methyl-3-morpholin-4-ylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 70200211
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550930
5-(ethylcarbamoylamino)-3-ethylsulfanyl-1,2-thiazole-4-carboxamide
CID 54377306
3-heptoxy-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550201

Frequently Asked Questions

What is the IUPAC name of 4-[[4-carbamoyl-5-(2-methylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[4-carbamoyl-5-(2-methylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid (CID 18550940) is 4-[[4-carbamoyl-5-(2-methylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[4-carbamoyl-5-(2-methylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[4-carbamoyl-5-(2-methylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid is CC(C)CNC(=O)Nc1snc(C(S)c2ccc(C(=O)O)cc2)c1C(N)=O.
What is the InChIKey of 4-[[4-carbamoyl-5-(2-methylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid?
The InChIKey is ZHAIQFPQJQJFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S2/c1-8(2)7-19-17(25)20-15-11(14(18)22)12(21-27-15)13(26)9-3-5-10(6-4-9)16(23)24/h3-6,8,13,26H,7H2,1-2H3,(H2,18,22)(H,23,24)(H2,19,20,25).
What are the key properties of 4-[[4-carbamoyl-5-(2-methylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid?
4-[[4-carbamoyl-5-(2-methylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid has a molecular weight of 408.51 g/mol, XLogP of 2.74, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-carbamoyl-5-(2-methylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid is sourced from PubChem (CID 18550940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).