[4-[2-amino-4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid

C17H13BrN4O3S2 — CID 141181398

IUPAC[4-[2-amino-4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid
SMILESNc1cc(C(=O)Nc2ncc(Br)s2)ccc1Sc1ccc(NC(=O)O)cc1
InChIInChI=1S/C17H13BrN4O3S2/c18-14-8-20-16(27-14)22-15(23)9-1-6-13(12(19)7-9)26-11-4-2-10(3-5-11)21-17(24)25/h1-8,21H,19H2,(H,24,25)(H,20,22,23)
InChIKeyRUWSCRWWQSJUHT-UHFFFAOYSA-N
MW465.35 g/mol
LogP4.98
Rot. Bonds5

About [4-[2-amino-4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid

[4-[2-amino-4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid (PubChem CID 141181398) has the molecular formula C17H13BrN4O3S2 and a molecular weight of 465.35 g/mol. Its IUPAC name is [4-[2-amino-4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid.

Molecular Properties

Compound Name[4-[2-amino-4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid
PubChem CID141181398
Molecular FormulaC17H13BrN4O3S2
Molecular Weight465.35 g/mol
Exact Mass463.96
IUPAC Name[4-[2-amino-4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid
SMILESNc1cc(C(=O)Nc2ncc(Br)s2)ccc1Sc1ccc(NC(=O)O)cc1
InChIInChI=1S/C17H13BrN4O3S2/c18-14-8-20-16(27-14)22-15(23)9-1-6-13(12(19)7-9)26-11-4-2-10(3-5-11)21-17(24)25/h1-8,21H,19H2,(H,24,25)(H,20,22,23)
InChIKeyRUWSCRWWQSJUHT-UHFFFAOYSA-N
XLogP4.98
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-amino-4-[(5-fluoro-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid
CID 91053108
3-amino-N-(5-bromo-1,3-thiazol-2-yl)benzamide
CID 60789785
6-bromo-N-(5-bromo-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 66462491
3-amino-4-(4-bromophenyl)sulfanyl-N-methylbenzamide
CID 78984501
N-(5-bromo-1,3-thiazol-2-yl)-3-hydroxybenzamide
CID 60654759
N-(5-bromo-1,3-thiazol-2-yl)-4-propan-2-ylbenzamide
CID 60654890
4-acetamido-N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]benzamide
CID 67040240
N-(5-bromo-1,3-thiazol-2-yl)-1H-indole-6-carboxamide
CID 63749143
1-(4-acetylphenyl)-3-(5-bromo-1,3-thiazol-2-yl)urea
CID 61347023
N-(5-bromo-1,3-thiazol-2-yl)-2-(methylamino)pyridine-4-carboxamide
CID 62181432
2-amino-N-(5-bromo-1,3-thiazol-2-yl)-6-chloropyridine-4-carboxamide
CID 62160793
4-(4-fluorophenyl)sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 8919383

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid?
The IUPAC name of [4-[2-amino-4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid (CID 141181398) is [4-[2-amino-4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid.
What is the SMILES notation for [4-[2-amino-4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid?
The canonical SMILES for [4-[2-amino-4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid is Nc1cc(C(=O)Nc2ncc(Br)s2)ccc1Sc1ccc(NC(=O)O)cc1.
What is the InChIKey of [4-[2-amino-4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid?
The InChIKey is RUWSCRWWQSJUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O3S2/c18-14-8-20-16(27-14)22-15(23)9-1-6-13(12(19)7-9)26-11-4-2-10(3-5-11)21-17(24)25/h1-8,21H,19H2,(H,24,25)(H,20,22,23).
What are the key properties of [4-[2-amino-4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid?
[4-[2-amino-4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid has a molecular weight of 465.35 g/mol, XLogP of 4.98, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]phenyl]sulfanylphenyl]carbamic acid is sourced from PubChem (CID 141181398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).