2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid

C22H21ClN4O4S — CID 52934366

IUPAC2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ncc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2)s1)C(=O)O
InChIInChI=1S/C22H21ClN4O4S/c1-12(2)18(21(29)30)27-19(28)20-24-11-17(32-20)13-7-9-14(10-8-13)25-22(31)26-16-6-4-3-5-15(16)23/h3-12,18H,1-2H3,(H,27,28)(H,29,30)(H2,25,26,31)
InChIKeyJZXJPQBKISKEBV-UHFFFAOYSA-N
MW472.95 g/mol
LogP4.95
Rot. Bonds7

About 2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid

2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 52934366) has the molecular formula C22H21ClN4O4S and a molecular weight of 472.95 g/mol. Its IUPAC name is 2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID52934366
Molecular FormulaC22H21ClN4O4S
Molecular Weight472.95 g/mol
Exact Mass472.10
IUPAC Name2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ncc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2)s1)C(=O)O
InChIInChI=1S/C22H21ClN4O4S/c1-12(2)18(21(29)30)27-19(28)20-24-11-17(32-20)13-7-9-14(10-8-13)25-22(31)26-16-6-4-3-5-15(16)23/h3-12,18H,1-2H3,(H,27,28)(H,29,30)(H2,25,26,31)
InChIKeyJZXJPQBKISKEBV-UHFFFAOYSA-N
XLogP4.95
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 73352120
2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrole-2-carbonyl]amino]-3-methylbutanoic acid
CID 141314135
methyl 2-[[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
CID 52934823
2-[4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]acetic acid
CID 66610758
(2S)-2-[[4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 52933907
(2S)-2-[[4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59150889
(2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 91555645
(2S)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61194258
2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 3546923
5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50775778
(2S)-2-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 73349048
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61183462

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid (CID 52934366) is 2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)c1ncc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2)s1)C(=O)O.
What is the InChIKey of 2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is JZXJPQBKISKEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4S/c1-12(2)18(21(29)30)27-19(28)20-24-11-17(32-20)13-7-9-14(10-8-13)25-22(31)26-16-6-4-3-5-15(16)23/h3-12,18H,1-2H3,(H,27,28)(H,29,30)(H2,25,26,31).
What are the key properties of 2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 472.95 g/mol, XLogP of 4.95, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 52934366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).