4-[3-(4-chloroanilino)-3-oxopropyl]-3-methoxy-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid

C27H29ClN4O5S — CID 25049956

IUPAC4-[3-(4-chloroanilino)-3-oxopropyl]-3-methoxy-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)c2nc3c(s2)CN(C(C)C)CC3)c1CCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C27H29ClN4O5S/c1-15(2)32-11-10-20-23(14-32)38-26(31-20)25(34)30-21-12-16(27(35)36)13-22(37-3)19(21)8-9-24(33)29-18-6-4-17(28)5-7-18/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,29,33)(H,30,34)(H,35,36)
InChIKeyJAMWLUUMKDBCCE-UHFFFAOYSA-N
MW557.07 g/mol
LogP5.09
Rot. Bonds9

About 4-[3-(4-chloroanilino)-3-oxopropyl]-3-methoxy-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid

4-[3-(4-chloroanilino)-3-oxopropyl]-3-methoxy-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (PubChem CID 25049956) has the molecular formula C27H29ClN4O5S and a molecular weight of 557.07 g/mol. Its IUPAC name is 4-[3-(4-chloroanilino)-3-oxopropyl]-3-methoxy-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-chloroanilino)-3-oxopropyl]-3-methoxy-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
PubChem CID25049956
Molecular FormulaC27H29ClN4O5S
Molecular Weight557.07 g/mol
Exact Mass556.15
IUPAC Name4-[3-(4-chloroanilino)-3-oxopropyl]-3-methoxy-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)c2nc3c(s2)CN(C(C)C)CC3)c1CCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C27H29ClN4O5S/c1-15(2)32-11-10-20-23(14-32)38-26(31-20)25(34)30-21-12-16(27(35)36)13-22(37-3)19(21)8-9-24(33)29-18-6-4-17(28)5-7-18/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,29,33)(H,30,34)(H,35,36)
InChIKeyJAMWLUUMKDBCCE-UHFFFAOYSA-N
XLogP5.09
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.07
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[3-(4-chloroanilino)-3-oxopropyl]-3-methoxy-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chloroanilino)-3-oxopropyl]-3-methoxy-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[3-(4-chloroanilino)-3-oxopropyl]-3-methoxy-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (CID 25049956) is 4-[3-(4-chloroanilino)-3-oxopropyl]-3-methoxy-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[3-(4-chloroanilino)-3-oxopropyl]-3-methoxy-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[3-(4-chloroanilino)-3-oxopropyl]-3-methoxy-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid is COc1cc(C(=O)O)cc(NC(=O)c2nc3c(s2)CN(C(C)C)CC3)c1CCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 4-[3-(4-chloroanilino)-3-oxopropyl]-3-methoxy-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
The InChIKey is JAMWLUUMKDBCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O5S/c1-15(2)32-11-10-20-23(14-32)38-26(31-20)25(34)30-21-12-16(27(35)36)13-22(37-3)19(21)8-9-24(33)29-18-6-4-17(28)5-7-18/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,29,33)(H,30,34)(H,35,36).
What are the key properties of 4-[3-(4-chloroanilino)-3-oxopropyl]-3-methoxy-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
4-[3-(4-chloroanilino)-3-oxopropyl]-3-methoxy-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid has a molecular weight of 557.07 g/mol, XLogP of 5.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chloroanilino)-3-oxopropyl]-3-methoxy-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 25049956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).