N-[4-methyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]benzamide

C20H15N3O4S — CID 155523257

IUPACN-[4-methyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]benzamide
SMILESCc1nc(NC(=O)c2ccccc2)sc1C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H15N3O4S/c1-13-18(17(24)11-10-14-6-5-9-16(12-14)23(26)27)28-20(21-13)22-19(25)15-7-3-2-4-8-15/h2-12H,1H3,(H,21,22,25)/b11-10+
InChIKeyHQLCARZKFUJPQE-ZHACJKMWSA-N
MW393.42 g/mol
LogP4.51
Rot. Bonds6

About N-[4-methyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]benzamide

N-[4-methyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 155523257) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is N-[4-methyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-methyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]benzamide
PubChem CID155523257
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC NameN-[4-methyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]benzamide
SMILESCc1nc(NC(=O)c2ccccc2)sc1C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H15N3O4S/c1-13-18(17(24)11-10-14-6-5-9-16(12-14)23(26)27)28-20(21-13)22-19(25)15-7-3-2-4-8-15/h2-12H,1H3,(H,21,22,25)/b11-10+
InChIKeyHQLCARZKFUJPQE-ZHACJKMWSA-N
XLogP4.51
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Benzamide, N-2-benzothiazolyl-4-nitro-
CID 215271
[4-Amino-2-(Phenylamino)-1,3-Thiazol-5-Yl](Phenyl)methanone
CID 936046
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)benzamide
CID 981611
4-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 718622
{4-Amino-2-[(4-Chlorophenyl)amino]-1,3-Thiazol-5-Yl}(3-Nitrophenyl)methanone
CID 1484830
2-(Benzoylamino)-4-methyl-n-(2,4,6-trimethylphenyl)-5-thiazolecarboxamide
CID 21911517
Ethyl (2-{[(3-nitrophenyl)carbonyl]amino}-1,3-thiazol-4-yl)acetate
CID 814169
(2-Anilino-4-methyl-1,3-thiazol-5-yl)-phenylmethanone
CID 2814150
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-tert-butylbenzamide
CID 733782
N-(1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 785885
1-{4-Methyl-2-[(3-methylphenyl)amino]-1,3-thiazol-5-yl}ethan-1-one
CID 1485160
4-{[4-Amino-5-(2-Nitrobenzoyl)-1,3-Thiazol-2-Yl]amino}benzenesulfonamide
CID 66553053

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[4-methyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]benzamide (CID 155523257) is N-[4-methyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[4-methyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[4-methyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]benzamide is Cc1nc(NC(=O)c2ccccc2)sc1C(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[4-methyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is HQLCARZKFUJPQE-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H15N3O4S/c1-13-18(17(24)11-10-14-6-5-9-16(12-14)23(26)27)28-20(21-13)22-19(25)15-7-3-2-4-8-15/h2-12H,1H3,(H,21,22,25)/b11-10+.
What are the key properties of N-[4-methyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]benzamide?
N-[4-methyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 393.42 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 155523257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).