(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enamide

C20H13ClN2O2S — CID 17098475

IUPAC(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C20H13ClN2O2S/c21-14-6-9-16-18(12-14)26-20(22-16)23-19(24)11-8-15-7-10-17(25-15)13-4-2-1-3-5-13/h1-12H,(H,22,23,24)/b11-8+
InChIKeyDIPIUIXTRMCIGC-DHZHZOJOSA-N
MW380.86 g/mol
LogP5.86
Rot. Bonds4

About (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enamide

(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enamide (PubChem CID 17098475) has the molecular formula C20H13ClN2O2S and a molecular weight of 380.86 g/mol. Its IUPAC name is (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enamide
PubChem CID17098475
Molecular FormulaC20H13ClN2O2S
Molecular Weight380.86 g/mol
Exact Mass380.04
IUPAC Name(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C20H13ClN2O2S/c21-14-6-9-16-18(12-14)26-20(22-16)23-19(24)11-8-15-7-10-17(25-15)13-4-2-1-3-5-13/h1-12H,(H,22,23,24)/b11-8+
InChIKeyDIPIUIXTRMCIGC-DHZHZOJOSA-N
XLogP5.86
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.86
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4670080
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 896951
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 4019399
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 23098409
N-[6-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]butanamide
CID 23100053
methyl 2-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17128869
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 17115063
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 17114348
(E)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17117031
3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4598308
(E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 2701436
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 17335895

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enamide (CID 17098475) is (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enamide is O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enamide?
The InChIKey is DIPIUIXTRMCIGC-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H13ClN2O2S/c21-14-6-9-16-18(12-14)26-20(22-16)23-19(24)11-8-15-7-10-17(25-15)13-4-2-1-3-5-13/h1-12H,(H,22,23,24)/b11-8+.
What are the key properties of (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enamide?
(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enamide has a molecular weight of 380.86 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 17098475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).