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

C20H16F2N4O4S2 — CID 18550434

IUPAC3-[[4-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid
SMILESNC(=O)c1c(C(S)c2cccc(C(=O)O)c2)nsc1NC(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C20H16F2N4O4S2/c21-12-5-4-9(6-13(12)22)8-24-20(30)25-18-14(17(23)27)15(26-32-18)16(31)10-2-1-3-11(7-10)19(28)29/h1-7,16,31H,8H2,(H2,23,27)(H,28,29)(H2,24,25,30)
InChIKeyZDHAHMADMJCUBJ-UHFFFAOYSA-N
MW478.50 g/mol
LogP3.56
Rot. Bonds7

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

3-[[4-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid (PubChem CID 18550434) has the molecular formula C20H16F2N4O4S2 and a molecular weight of 478.50 g/mol. Its IUPAC name is 3-[[4-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid
PubChem CID18550434
Molecular FormulaC20H16F2N4O4S2
Molecular Weight478.50 g/mol
Exact Mass478.06
IUPAC Name3-[[4-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid
SMILESNC(=O)c1c(C(S)c2cccc(C(=O)O)c2)nsc1NC(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C20H16F2N4O4S2/c21-12-5-4-9(6-13(12)22)8-24-20(30)25-18-14(17(23)27)15(26-32-18)16(31)10-2-1-3-11(7-10)19(28)29/h1-7,16,31H,8H2,(H2,23,27)(H,28,29)(H2,24,25,30)
InChIKeyZDHAHMADMJCUBJ-UHFFFAOYSA-N
XLogP3.56
TPSA134.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[4-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid (CID 18550434) is 3-[[4-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[4-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[4-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid is NC(=O)c1c(C(S)c2cccc(C(=O)O)c2)nsc1NC(=O)NCc1ccc(F)c(F)c1.
What is the InChIKey of 3-[[4-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid?
The InChIKey is ZDHAHMADMJCUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O4S2/c21-12-5-4-9(6-13(12)22)8-24-20(30)25-18-14(17(23)27)15(26-32-18)16(31)10-2-1-3-11(7-10)19(28)29/h1-7,16,31H,8H2,(H2,23,27)(H,28,29)(H2,24,25,30).
What are the key properties of 3-[[4-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid?
3-[[4-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid has a molecular weight of 478.50 g/mol, XLogP of 3.56, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid is sourced from PubChem (CID 18550434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).