ethyl (E)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoate

C13H11ClN2O3S — CID 54783242

IUPACethyl (E)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C13H11ClN2O3S/c1-2-19-12(18)6-5-11(17)16-13-15-9-4-3-8(14)7-10(9)20-13/h3-7H,2H2,1H3,(H,15,16,17)/b6-5+
InChIKeyUZTBAWTWSMJION-AATRIKPKSA-N
MW310.76 g/mol
LogP3.01
Rot. Bonds4

About ethyl (E)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoate

ethyl (E)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoate (PubChem CID 54783242) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is ethyl (E)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoate
PubChem CID54783242
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Nameethyl (E)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C13H11ClN2O3S/c1-2-19-12(18)6-5-11(17)16-13-15-9-4-3-8(14)7-10(9)20-13/h3-7H,2H2,1H3,(H,15,16,17)/b6-5+
InChIKeyUZTBAWTWSMJION-AATRIKPKSA-N
XLogP3.01
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3,4-difluorophenyl)-4-oxobut-2-enamide
CID 9046610
2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 79790796
3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4598308
(E)-4-[(5-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoic acid
CID 1389052
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 896951
ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazole-5-carboxylate
CID 86656917
2-(butan-2-ylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 60852655
3-(3-chlorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4123336
2-ethylhexyl N-(6-chloro-1,3-benzothiazol-2-yl)carbamate
CID 108739106
2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)hexanamide
CID 60852925
(2S)-2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)hexanamide
CID 107143831
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide
CID 108761854

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoate (CID 54783242) is ethyl (E)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of ethyl (E)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoate?
The InChIKey is UZTBAWTWSMJION-AATRIKPKSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c1-2-19-12(18)6-5-11(17)16-13-15-9-4-3-8(14)7-10(9)20-13/h3-7H,2H2,1H3,(H,15,16,17)/b6-5+.
What are the key properties of ethyl (E)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoate?
ethyl (E)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoate has a molecular weight of 310.76 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 54783242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).