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

C16H18N4O5S2 — CID 18550381

IUPAC4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid
SMILESNC(=O)c1c(C(S)c2ccc(C(=O)O)cc2)nsc1NC(=O)NCCCO
InChIInChI=1S/C16H18N4O5S2/c17-13(22)10-11(12(26)8-2-4-9(5-3-8)15(23)24)20-27-14(10)19-16(25)18-6-1-7-21/h2-5,12,21,26H,1,6-7H2,(H2,17,22)(H,23,24)(H2,18,19,25)
InChIKeyZYZLSAFRVKNUCT-UHFFFAOYSA-N
MW410.48 g/mol
LogP1.46
Rot. Bonds8

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

4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid (PubChem CID 18550381) has the molecular formula C16H18N4O5S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid
PubChem CID18550381
Molecular FormulaC16H18N4O5S2
Molecular Weight410.48 g/mol
Exact Mass410.07
IUPAC Name4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid
SMILESNC(=O)c1c(C(S)c2ccc(C(=O)O)cc2)nsc1NC(=O)NCCCO
InChIInChI=1S/C16H18N4O5S2/c17-13(22)10-11(12(26)8-2-4-9(5-3-8)15(23)24)20-27-14(10)19-16(25)18-6-1-7-21/h2-5,12,21,26H,1,6-7H2,(H2,17,22)(H,23,24)(H2,18,19,25)
InChIKeyZYZLSAFRVKNUCT-UHFFFAOYSA-N
XLogP1.46
TPSA154.64 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 51.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid (CID 18550381) is 4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid is NC(=O)c1c(C(S)c2ccc(C(=O)O)cc2)nsc1NC(=O)NCCCO.
What is the InChIKey of 4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid?
The InChIKey is ZYZLSAFRVKNUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S2/c17-13(22)10-11(12(26)8-2-4-9(5-3-8)15(23)24)20-27-14(10)19-16(25)18-6-1-7-21/h2-5,12,21,26H,1,6-7H2,(H2,17,22)(H,23,24)(H2,18,19,25).
What are the key properties of 4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid?
4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid has a molecular weight of 410.48 g/mol, XLogP of 1.46, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid is sourced from PubChem (CID 18550381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).