(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide

C18H13ClN4O4S — CID 6045967

IUPAC(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C18H13ClN4O4S/c1-10(24)20-12-4-6-14-16(9-12)28-18(21-14)22-17(25)7-3-11-2-5-13(19)15(8-11)23(26)27/h2-9H,1H3,(H,20,24)(H,21,22,25)/b7-3+
InChIKeyMCYVYLSZTJWREE-XVNBXDOJSA-N
MW416.85 g/mol
LogP4.47
Rot. Bonds5

About (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide

(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide (PubChem CID 6045967) has the molecular formula C18H13ClN4O4S and a molecular weight of 416.85 g/mol. Its IUPAC name is (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
PubChem CID6045967
Molecular FormulaC18H13ClN4O4S
Molecular Weight416.85 g/mol
Exact Mass416.03
IUPAC Name(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C18H13ClN4O4S/c1-10(24)20-12-4-6-14-16(9-12)28-18(21-14)22-17(25)7-3-11-2-5-13(19)15(8-11)23(26)27/h2-9H,1H3,(H,20,24)(H,21,22,25)/b7-3+
InChIKeyMCYVYLSZTJWREE-XVNBXDOJSA-N
XLogP4.47
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.85
LogP ≤ 54.47
H-Bond Donors ≤ 52
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

N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 4048163
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 56572225
(Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 43952372
(E)-3-(4-chloro-3-nitrophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 16959449
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 17335895
N-(3-chloro-4-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327932
(E)-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 16959470
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 55363488
3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 1313034
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 4622508
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
CID 3843470

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide (CID 6045967) is (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide is CC(=O)Nc1ccc2nc(NC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)sc2c1.
What is the InChIKey of (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide?
The InChIKey is MCYVYLSZTJWREE-XVNBXDOJSA-N. The full InChI is InChI=1S/C18H13ClN4O4S/c1-10(24)20-12-4-6-14-16(9-12)28-18(21-14)22-17(25)7-3-11-2-5-13(19)15(8-11)23(26)27/h2-9H,1H3,(H,20,24)(H,21,22,25)/b7-3+.
What are the key properties of (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide?
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide has a molecular weight of 416.85 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6045967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).