[5-[2-(carboxyamino)-4-phenyl-1,3-thiazole-5-carbonyl]-4-phenyl-1,3-thiazol-2-yl]carbamic acid

C21H14N4O5S2 — CID 87663118

IUPAC[5-[2-(carboxyamino)-4-phenyl-1,3-thiazole-5-carbonyl]-4-phenyl-1,3-thiazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc(-c2ccccc2)c(C(=O)c2sc(NC(=O)O)nc2-c2ccccc2)s1
InChIInChI=1S/C21H14N4O5S2/c26-15(16-13(11-7-3-1-4-8-11)22-18(31-16)24-20(27)28)17-14(12-9-5-2-6-10-12)23-19(32-17)25-21(29)30/h1-10H,(H,22,24)(H,23,25)(H,27,28)(H,29,30)
InChIKeyDSOJMDKTKGSUAX-UHFFFAOYSA-N
MW466.50 g/mol
LogP5.34
Rot. Bonds6

About [5-[2-(carboxyamino)-4-phenyl-1,3-thiazole-5-carbonyl]-4-phenyl-1,3-thiazol-2-yl]carbamic acid

[5-[2-(carboxyamino)-4-phenyl-1,3-thiazole-5-carbonyl]-4-phenyl-1,3-thiazol-2-yl]carbamic acid (PubChem CID 87663118) has the molecular formula C21H14N4O5S2 and a molecular weight of 466.50 g/mol. Its IUPAC name is [5-[2-(carboxyamino)-4-phenyl-1,3-thiazole-5-carbonyl]-4-phenyl-1,3-thiazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-[2-(carboxyamino)-4-phenyl-1,3-thiazole-5-carbonyl]-4-phenyl-1,3-thiazol-2-yl]carbamic acid
PubChem CID87663118
Molecular FormulaC21H14N4O5S2
Molecular Weight466.50 g/mol
Exact Mass466.04
IUPAC Name[5-[2-(carboxyamino)-4-phenyl-1,3-thiazole-5-carbonyl]-4-phenyl-1,3-thiazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc(-c2ccccc2)c(C(=O)c2sc(NC(=O)O)nc2-c2ccccc2)s1
InChIInChI=1S/C21H14N4O5S2/c26-15(16-13(11-7-3-1-4-8-11)22-18(31-16)24-20(27)28)17-14(12-9-5-2-6-10-12)23-19(32-17)25-21(29)30/h1-10H,(H,22,24)(H,23,25)(H,27,28)(H,29,30)
InChIKeyDSOJMDKTKGSUAX-UHFFFAOYSA-N
XLogP5.34
TPSA141.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)benzamide
CID 981611
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-3,4-dimethylbenzamide
CID 5048055
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-chlorobenzamide
CID 4274612
2-benzamido-N-hydroxy-4-phenyl-1,3-thiazole-5-carboxamide
CID 58121091
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-2,4-dimethylbenzamide
CID 5203607
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)adamantane-1-carboxamide
CID 4675866
2-(cyclobutanecarbonylamino)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 82226544
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-phenylbenzamide
CID 7920283
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 41151832
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-ethylthiadiazole-5-carboxamide
CID 112811296
N-hydroxy-4-phenyl-2-[(2-phenylacetyl)amino]-1,3-thiazole-5-carboxamide
CID 58121042
[5-(2-fluorobenzoyl)-4-(furan-2-yl)-1,3-thiazol-2-yl]carbamic acid
CID 87218532

Frequently Asked Questions

What is the IUPAC name of [5-[2-(carboxyamino)-4-phenyl-1,3-thiazole-5-carbonyl]-4-phenyl-1,3-thiazol-2-yl]carbamic acid?
The IUPAC name of [5-[2-(carboxyamino)-4-phenyl-1,3-thiazole-5-carbonyl]-4-phenyl-1,3-thiazol-2-yl]carbamic acid (CID 87663118) is [5-[2-(carboxyamino)-4-phenyl-1,3-thiazole-5-carbonyl]-4-phenyl-1,3-thiazol-2-yl]carbamic acid.
What is the SMILES notation for [5-[2-(carboxyamino)-4-phenyl-1,3-thiazole-5-carbonyl]-4-phenyl-1,3-thiazol-2-yl]carbamic acid?
The canonical SMILES for [5-[2-(carboxyamino)-4-phenyl-1,3-thiazole-5-carbonyl]-4-phenyl-1,3-thiazol-2-yl]carbamic acid is O=C(O)Nc1nc(-c2ccccc2)c(C(=O)c2sc(NC(=O)O)nc2-c2ccccc2)s1.
What is the InChIKey of [5-[2-(carboxyamino)-4-phenyl-1,3-thiazole-5-carbonyl]-4-phenyl-1,3-thiazol-2-yl]carbamic acid?
The InChIKey is DSOJMDKTKGSUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O5S2/c26-15(16-13(11-7-3-1-4-8-11)22-18(31-16)24-20(27)28)17-14(12-9-5-2-6-10-12)23-19(32-17)25-21(29)30/h1-10H,(H,22,24)(H,23,25)(H,27,28)(H,29,30).
What are the key properties of [5-[2-(carboxyamino)-4-phenyl-1,3-thiazole-5-carbonyl]-4-phenyl-1,3-thiazol-2-yl]carbamic acid?
[5-[2-(carboxyamino)-4-phenyl-1,3-thiazole-5-carbonyl]-4-phenyl-1,3-thiazol-2-yl]carbamic acid has a molecular weight of 466.50 g/mol, XLogP of 5.34, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(carboxyamino)-4-phenyl-1,3-thiazole-5-carbonyl]-4-phenyl-1,3-thiazol-2-yl]carbamic acid is sourced from PubChem (CID 87663118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).