2-[5-bromo-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid;2-[5-chloro-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid

C42H36BrClN6O10S2 — CID 157389716

IUPAC2-[5-bromo-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid;2-[5-chloro-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1nc(CC(=O)O)c(Br)s1.COc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1nc(CC(=O)O)c(Cl)s1
InChIInChI=1S/C21H18BrN3O5S.C21H18ClN3O5S/c2*1-11-7-8-14(13(9-11)18(28)12-5-3-4-6-16(12)30-2)23-20(29)25-21-24-15(10-17(26)27)19(22)31-21/h2*3-9H,10H2,1-2H3,(H,26,27)(H2,23,24,25,29)
InChIKeyBLVZBPKYYCFNAF-UHFFFAOYSA-N
MW964.27 g/mol
LogP9.34
Rot. Bonds14

About 2-[5-bromo-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid;2-[5-chloro-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid

2-[5-bromo-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid;2-[5-chloro-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 157389716) has the molecular formula C42H36BrClN6O10S2 and a molecular weight of 964.27 g/mol. Its IUPAC name is 2-[5-bromo-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid;2-[5-chloro-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid;2-[5-chloro-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
PubChem CID157389716
Molecular FormulaC42H36BrClN6O10S2
Molecular Weight964.27 g/mol
Exact Mass962.08
IUPAC Name2-[5-bromo-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid;2-[5-chloro-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1nc(CC(=O)O)c(Br)s1.COc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1nc(CC(=O)O)c(Cl)s1
InChIInChI=1S/C21H18BrN3O5S.C21H18ClN3O5S/c2*1-11-7-8-14(13(9-11)18(28)12-5-3-4-6-16(12)30-2)23-20(29)25-21-24-15(10-17(26)27)19(22)31-21/h2*3-9H,10H2,1-2H3,(H,26,27)(H2,23,24,25,29)
InChIKeyBLVZBPKYYCFNAF-UHFFFAOYSA-N
XLogP9.34
TPSA235.24 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500964.27
LogP ≤ 59.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 2-[5-bromo-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid;2-[5-chloro-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid with MolForge

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Related Compounds

3-[4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 87229992
6-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid;1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea
CID 161326479
4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid
CID 87230387
1-[4-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]-3-[2-(2-methoxybenzoyl)-4-methylphenyl]urea;2-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylcarbamoylamino]acetic acid
CID 158867574
1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea
CID 87230723
2-[5-bromo-2-(2-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 84608421
2-[5-chloro-2-[[2-(2,5-difluorophenoxy)-2-methylpropanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 24957929
1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 87230137
1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]urea;methyl N-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methyl]carbamate
CID 159160427
2-[5-chloro-2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 87230148
2-[2-[(2-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 16772505
1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazol-2-yl]urea;1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazol-2-yl]urea
CID 87417323

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid;2-[5-chloro-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[5-bromo-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid;2-[5-chloro-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid (CID 157389716) is 2-[5-bromo-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid;2-[5-chloro-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid;2-[5-chloro-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-bromo-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid;2-[5-chloro-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid is COc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1nc(CC(=O)O)c(Br)s1.COc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1nc(CC(=O)O)c(Cl)s1.
What is the InChIKey of 2-[5-bromo-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid;2-[5-chloro-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is BLVZBPKYYCFNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O5S.C21H18ClN3O5S/c2*1-11-7-8-14(13(9-11)18(28)12-5-3-4-6-16(12)30-2)23-20(29)25-21-24-15(10-17(26)27)19(22)31-21/h2*3-9H,10H2,1-2H3,(H,26,27)(H2,23,24,25,29).
What are the key properties of 2-[5-bromo-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid;2-[5-chloro-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid?
2-[5-bromo-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid;2-[5-chloro-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 964.27 g/mol, XLogP of 9.34, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid;2-[5-chloro-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 157389716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).