(E)-N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide

C24H16ClN3O3S — CID 108748130

IUPAC(E)-N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C24H16ClN3O3S/c25-19-8-4-18(5-9-19)24-27-22(15-32-24)17-6-10-20(11-7-17)26-23(29)14-3-16-1-12-21(13-2-16)28(30)31/h1-15H,(H,26,29)/b14-3+
InChIKeyBOOIBCPBDSLRJL-LZWSPWQCSA-N
MW461.93 g/mol
LogP6.69
Rot. Bonds6

About (E)-N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 108748130) has the molecular formula C24H16ClN3O3S and a molecular weight of 461.93 g/mol. Its IUPAC name is (E)-N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID108748130
Molecular FormulaC24H16ClN3O3S
Molecular Weight461.93 g/mol
Exact Mass461.06
IUPAC Name(E)-N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C24H16ClN3O3S/c25-19-8-4-18(5-9-19)24-27-22(15-32-24)17-6-10-20(11-7-17)26-23(29)14-3-16-1-12-21(13-2-16)28(30)31/h1-15H,(H,26,29)/b14-3+
InChIKeyBOOIBCPBDSLRJL-LZWSPWQCSA-N
XLogP6.69
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.93
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 108770202
(E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 108747987
(E)-N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 28865321
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
(Z)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 16910398
3-(4-nitrophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4157485
(E)-3-(4-nitrophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]prop-2-enamide
CID 108738487
(E)-3-(2,4-dichlorophenyl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 108751443
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 4608443
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
1-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-phenylurea
CID 108784173
1-(4-chlorophenyl)-3-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
CID 108780501

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide (CID 108748130) is (E)-N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of (E)-N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is BOOIBCPBDSLRJL-LZWSPWQCSA-N. The full InChI is InChI=1S/C24H16ClN3O3S/c25-19-8-4-18(5-9-19)24-27-22(15-32-24)17-6-10-20(11-7-17)26-23(29)14-3-16-1-12-21(13-2-16)28(30)31/h1-15H,(H,26,29)/b14-3+.
What are the key properties of (E)-N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 461.93 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108748130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).