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

C17H20N4O4S2 — CID 18549892

IUPAC4-[[5-(butylcarbamoylamino)-4-carbamoyl-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid
SMILESCCCCNC(=O)Nc1snc(C(S)c2ccc(C(=O)O)cc2)c1C(N)=O
InChIInChI=1S/C17H20N4O4S2/c1-2-3-8-19-17(25)20-15-11(14(18)22)12(21-27-15)13(26)9-4-6-10(7-5-9)16(23)24/h4-7,13,26H,2-3,8H2,1H3,(H2,18,22)(H,23,24)(H2,19,20,25)
InChIKeyTWTVPLZVDNSZEH-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.88
Rot. Bonds8

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

4-[[5-(butylcarbamoylamino)-4-carbamoyl-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid (PubChem CID 18549892) has the molecular formula C17H20N4O4S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 4-[[5-(butylcarbamoylamino)-4-carbamoyl-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(butylcarbamoylamino)-4-carbamoyl-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid
PubChem CID18549892
Molecular FormulaC17H20N4O4S2
Molecular Weight408.51 g/mol
Exact Mass408.09
IUPAC Name4-[[5-(butylcarbamoylamino)-4-carbamoyl-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid
SMILESCCCCNC(=O)Nc1snc(C(S)c2ccc(C(=O)O)cc2)c1C(N)=O
InChIInChI=1S/C17H20N4O4S2/c1-2-3-8-19-17(25)20-15-11(14(18)22)12(21-27-15)13(26)9-4-6-10(7-5-9)16(23)24/h4-7,13,26H,2-3,8H2,1H3,(H2,18,22)(H,23,24)(H2,19,20,25)
InChIKeyTWTVPLZVDNSZEH-UHFFFAOYSA-N
XLogP2.88
TPSA134.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(butylcarbamoylamino)-4-carbamoyl-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[5-(butylcarbamoylamino)-4-carbamoyl-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid (CID 18549892) is 4-[[5-(butylcarbamoylamino)-4-carbamoyl-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[5-(butylcarbamoylamino)-4-carbamoyl-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[5-(butylcarbamoylamino)-4-carbamoyl-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid is CCCCNC(=O)Nc1snc(C(S)c2ccc(C(=O)O)cc2)c1C(N)=O.
What is the InChIKey of 4-[[5-(butylcarbamoylamino)-4-carbamoyl-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid?
The InChIKey is TWTVPLZVDNSZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S2/c1-2-3-8-19-17(25)20-15-11(14(18)22)12(21-27-15)13(26)9-4-6-10(7-5-9)16(23)24/h4-7,13,26H,2-3,8H2,1H3,(H2,18,22)(H,23,24)(H2,19,20,25).
What are the key properties of 4-[[5-(butylcarbamoylamino)-4-carbamoyl-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid?
4-[[5-(butylcarbamoylamino)-4-carbamoyl-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid has a molecular weight of 408.51 g/mol, XLogP of 2.88, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(butylcarbamoylamino)-4-carbamoyl-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid is sourced from PubChem (CID 18549892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).