N-[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide

C25H27ClN2OS — CID 126695582

IUPACN-[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCCC/C=C(/CCNC(=O)c1sc(-c2ccccc2)nc1C)c1cc(Cl)ccc1C
InChIInChI=1S/C25H27ClN2OS/c1-4-5-9-19(22-16-21(26)13-12-17(22)2)14-15-27-24(29)23-18(3)28-25(30-23)20-10-7-6-8-11-20/h6-13,16H,4-5,14-15H2,1-3H3,(H,27,29)/b19-9-
InChIKeyYKIFKHBOGRFVAO-OCKHKDLRSA-N
MW439.02 g/mol
LogP7.08
Rot. Bonds8

About N-[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide

N-[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 126695582) has the molecular formula C25H27ClN2OS and a molecular weight of 439.02 g/mol. Its IUPAC name is N-[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
PubChem CID126695582
Molecular FormulaC25H27ClN2OS
Molecular Weight439.02 g/mol
Exact Mass438.15
IUPAC NameN-[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCCC/C=C(/CCNC(=O)c1sc(-c2ccccc2)nc1C)c1cc(Cl)ccc1C
InChIInChI=1S/C25H27ClN2OS/c1-4-5-9-19(22-16-21(26)13-12-17(22)2)14-15-27-24(29)23-18(3)28-25(30-23)20-10-7-6-8-11-20/h6-13,16H,4-5,14-15H2,1-3H3,(H,27,29)/b19-9-
InChIKeyYKIFKHBOGRFVAO-OCKHKDLRSA-N
XLogP7.08
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.02
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (CID 126695582) is N-[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is CCC/C=C(/CCNC(=O)c1sc(-c2ccccc2)nc1C)c1cc(Cl)ccc1C.
What is the InChIKey of N-[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is YKIFKHBOGRFVAO-OCKHKDLRSA-N. The full InChI is InChI=1S/C25H27ClN2OS/c1-4-5-9-19(22-16-21(26)13-12-17(22)2)14-15-27-24(29)23-18(3)28-25(30-23)20-10-7-6-8-11-20/h6-13,16H,4-5,14-15H2,1-3H3,(H,27,29)/b19-9-.
What are the key properties of N-[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
N-[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 439.02 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 126695582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).