(E)-4-[(5-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoic acid

C11H7ClN2O3S — CID 1389052

IUPAC(E)-4-[(5-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C11H7ClN2O3S/c12-6-1-2-8-7(5-6)13-11(18-8)14-9(15)3-4-10(16)17/h1-5H,(H,16,17)(H,13,14,15)/b4-3+
InChIKeyXXESFNVXFMPBSQ-ONEGZZNKSA-N
MW282.71 g/mol
LogP2.53
Rot. Bonds3

About (E)-4-[(5-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoic acid

(E)-4-[(5-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 1389052) has the molecular formula C11H7ClN2O3S and a molecular weight of 282.71 g/mol. Its IUPAC name is (E)-4-[(5-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(5-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID1389052
Molecular FormulaC11H7ClN2O3S
Molecular Weight282.71 g/mol
Exact Mass281.99
IUPAC Name(E)-4-[(5-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C11H7ClN2O3S/c12-6-1-2-8-7(5-6)13-11(18-8)14-9(15)3-4-10(16)17/h1-5H,(H,16,17)(H,13,14,15)/b4-3+
InChIKeyXXESFNVXFMPBSQ-ONEGZZNKSA-N
XLogP2.53
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.71
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
ethyl (E)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoate
CID 54783242
4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid
CID 171905318
N-(5-chloro-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 16764509
3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4598308
2-[(5-chloro-1,3-benzothiazol-2-yl)amino]acetamide
CID 43306475
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 896951
N-[(5-chloro-1,3-benzothiazol-2-yl)carbamoyl]-2,6-difluorobenzamide
CID 19935023
(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17098475
2-[(5-chloro-1,3-benzothiazol-2-yl)amino]-N-ethylacetamide
CID 43566527
(Z)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoic acid
CID 18877712
N-(5-chloro-1,3-benzothiazol-2-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 90486805

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(5-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(5-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoic acid (CID 1389052) is (E)-4-[(5-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(5-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(5-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1nc2cc(Cl)ccc2s1.
What is the InChIKey of (E)-4-[(5-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is XXESFNVXFMPBSQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H7ClN2O3S/c12-6-1-2-8-7(5-6)13-11(18-8)14-9(15)3-4-10(16)17/h1-5H,(H,16,17)(H,13,14,15)/b4-3+.
What are the key properties of (E)-4-[(5-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(5-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 282.71 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(5-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 1389052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).