(E)-3-(2-chlorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide

C22H16ClN3O3S — CID 44945527

IUPAC(E)-3-(2-chlorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1ccc2nc(N(/N=C/c3ccco3)C(=O)/C=C/c3ccccc3Cl)sc2c1
InChIInChI=1S/C22H16ClN3O3S/c1-28-16-9-10-19-20(13-16)30-22(25-19)26(24-14-17-6-4-12-29-17)21(27)11-8-15-5-2-3-7-18(15)23/h2-14H,1H3/b11-8+,24-14+
InChIKeyRAGQTUCVUCRLTP-AGPUXGRSSA-N
MW437.91 g/mol
LogP5.63
Rot. Bonds6

About (E)-3-(2-chlorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 44945527) has the molecular formula C22H16ClN3O3S and a molecular weight of 437.91 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID44945527
Molecular FormulaC22H16ClN3O3S
Molecular Weight437.91 g/mol
Exact Mass437.06
IUPAC Name(E)-3-(2-chlorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1ccc2nc(N(/N=C/c3ccco3)C(=O)/C=C/c3ccccc3Cl)sc2c1
InChIInChI=1S/C22H16ClN3O3S/c1-28-16-9-10-19-20(13-16)30-22(25-19)26(24-14-17-6-4-12-29-17)21(27)11-8-15-5-2-3-7-18(15)23/h2-14H,1H3/b11-8+,24-14+
InChIKeyRAGQTUCVUCRLTP-AGPUXGRSSA-N
XLogP5.63
TPSA67.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.91
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(Z)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7543643
N-[(Z)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 7543637
3-fluoro-N-[(Z)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7543649
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,5-dimethoxybenzamide
CID 44943073
N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
CID 44945530
(E)-N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 44945130
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide
CID 44945985
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(4-nitrophenyl)prop-2-enamide
CID 44943099
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide
CID 44946178
4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945556
N-[(Z)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 7543571
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]benzamide
CID 7543438

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide (CID 44945527) is (E)-3-(2-chlorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide is COc1ccc2nc(N(/N=C/c3ccco3)C(=O)/C=C/c3ccccc3Cl)sc2c1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is RAGQTUCVUCRLTP-AGPUXGRSSA-N. The full InChI is InChI=1S/C22H16ClN3O3S/c1-28-16-9-10-19-20(13-16)30-22(25-19)26(24-14-17-6-4-12-29-17)21(27)11-8-15-5-2-3-7-18(15)23/h2-14H,1H3/b11-8+,24-14+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 437.91 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 44945527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).