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

C18H14N4O4S — CID 4048163

IUPACN-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C18H14N4O4S/c1-11(23)19-13-5-8-15-16(10-13)27-18(20-15)21-17(24)9-4-12-2-6-14(7-3-12)22(25)26/h2-10H,1H3,(H,19,23)(H,20,21,24)
InChIKeyMGXHEJOVKUJNCE-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.81
Rot. Bonds5

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

N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 4048163) has the molecular formula C18H14N4O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID4048163
Molecular FormulaC18H14N4O4S
Molecular Weight382.40 g/mol
Exact Mass382.07
IUPAC NameN-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C18H14N4O4S/c1-11(23)19-13-5-8-15-16(10-13)27-18(20-15)21-17(24)9-4-12-2-6-14(7-3-12)22(25)26/h2-10H,1H3,(H,19,23)(H,20,21,24)
InChIKeyMGXHEJOVKUJNCE-UHFFFAOYSA-N
XLogP3.81
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.81
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

(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 6045967
(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-(3-hydroxy-4-methoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 44819486
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 53268767
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 3937813
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 17335895
N-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3449242
(E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 7202879
N-(6-acetamido-1,3-benzothiazol-2-yl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 167809163
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
(E)-N'-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylprop-2-enehydrazide
CID 94844895

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (CID 4048163) is N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is CC(=O)Nc1ccc2nc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)sc2c1.
What is the InChIKey of N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is MGXHEJOVKUJNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4S/c1-11(23)19-13-5-8-15-16(10-13)27-18(20-15)21-17(24)9-4-12-2-6-14(7-3-12)22(25)26/h2-10H,1H3,(H,19,23)(H,20,21,24).
What are the key properties of N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 382.40 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4048163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).