[2-[5-chloro-2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]imino-1,3-thiazol-3-yl]methyl 2-methylbutanoate

C25H26ClN3O5S — CID 69260123

IUPAC[2-[5-chloro-2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]imino-1,3-thiazol-3-yl]methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCn1ccs/c1=N/C(=O)c1cc(Cl)c(NC(=O)c2ccccc2C)cc1OC
InChIInChI=1S/C25H26ClN3O5S/c1-5-15(2)24(32)34-14-29-10-11-35-25(29)28-23(31)18-12-19(26)20(13-21(18)33-4)27-22(30)17-9-7-6-8-16(17)3/h6-13,15H,5,14H2,1-4H3,(H,27,30)/b28-25+
InChIKeyAPKLNIXFJROVMT-AZPGRJICSA-N
MW516.02 g/mol
LogP5.06
Rot. Bonds8

About [2-[5-chloro-2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]imino-1,3-thiazol-3-yl]methyl 2-methylbutanoate

[2-[5-chloro-2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]imino-1,3-thiazol-3-yl]methyl 2-methylbutanoate (PubChem CID 69260123) has the molecular formula C25H26ClN3O5S and a molecular weight of 516.02 g/mol. Its IUPAC name is [2-[5-chloro-2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]imino-1,3-thiazol-3-yl]methyl 2-methylbutanoate.

Molecular Properties

Compound Name[2-[5-chloro-2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]imino-1,3-thiazol-3-yl]methyl 2-methylbutanoate
PubChem CID69260123
Molecular FormulaC25H26ClN3O5S
Molecular Weight516.02 g/mol
Exact Mass515.13
IUPAC Name[2-[5-chloro-2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]imino-1,3-thiazol-3-yl]methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCn1ccs/c1=N/C(=O)c1cc(Cl)c(NC(=O)c2ccccc2C)cc1OC
InChIInChI=1S/C25H26ClN3O5S/c1-5-15(2)24(32)34-14-29-10-11-35-25(29)28-23(31)18-12-19(26)20(13-21(18)33-4)27-22(30)17-9-7-6-8-16(17)3/h6-13,15H,5,14H2,1-4H3,(H,27,30)/b28-25+
InChIKeyAPKLNIXFJROVMT-AZPGRJICSA-N
XLogP5.06
TPSA98.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.02
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]imino-1,3-thiazol-3-yl]methyl 2-methylbutanoate?
The IUPAC name of [2-[5-chloro-2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]imino-1,3-thiazol-3-yl]methyl 2-methylbutanoate (CID 69260123) is [2-[5-chloro-2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]imino-1,3-thiazol-3-yl]methyl 2-methylbutanoate.
What is the SMILES notation for [2-[5-chloro-2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]imino-1,3-thiazol-3-yl]methyl 2-methylbutanoate?
The canonical SMILES for [2-[5-chloro-2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]imino-1,3-thiazol-3-yl]methyl 2-methylbutanoate is CCC(C)C(=O)OCn1ccs/c1=N/C(=O)c1cc(Cl)c(NC(=O)c2ccccc2C)cc1OC.
What is the InChIKey of [2-[5-chloro-2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]imino-1,3-thiazol-3-yl]methyl 2-methylbutanoate?
The InChIKey is APKLNIXFJROVMT-AZPGRJICSA-N. The full InChI is InChI=1S/C25H26ClN3O5S/c1-5-15(2)24(32)34-14-29-10-11-35-25(29)28-23(31)18-12-19(26)20(13-21(18)33-4)27-22(30)17-9-7-6-8-16(17)3/h6-13,15H,5,14H2,1-4H3,(H,27,30)/b28-25+.
What are the key properties of [2-[5-chloro-2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]imino-1,3-thiazol-3-yl]methyl 2-methylbutanoate?
[2-[5-chloro-2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]imino-1,3-thiazol-3-yl]methyl 2-methylbutanoate has a molecular weight of 516.02 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-chloro-2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]imino-1,3-thiazol-3-yl]methyl 2-methylbutanoate is sourced from PubChem (CID 69260123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).