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

C17H13ClN2O2S — CID 7740999

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C=C/c1nc2ccccc2s1
InChIInChI=1S/C17H13ClN2O2S/c1-22-14-7-6-11(18)10-13(14)19-16(21)8-9-17-20-12-4-2-3-5-15(12)23-17/h2-10H,1H3,(H,19,21)/b9-8+
InChIKeyXFIKBBMBEITVNC-CMDGGOBGSA-N
MW344.82 g/mol
LogP4.61
Rot. Bonds4

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

(E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide (PubChem CID 7740999) has the molecular formula C17H13ClN2O2S and a molecular weight of 344.82 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
PubChem CID7740999
Molecular FormulaC17H13ClN2O2S
Molecular Weight344.82 g/mol
Exact Mass344.04
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C=C/c1nc2ccccc2s1
InChIInChI=1S/C17H13ClN2O2S/c1-22-14-7-6-11(18)10-13(14)19-16(21)8-9-17-20-12-4-2-3-5-15(12)23-17/h2-10H,1H3,(H,19,21)/b9-8+
InChIKeyXFIKBBMBEITVNC-CMDGGOBGSA-N
XLogP4.61
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 54.61
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

N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 3311978
(E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide
CID 7733875
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790
(E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 17116589
(E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-phenylprop-2-enamide
CID 17096522
(E)-N-(5-chloro-2-methoxyphenyl)-3-(2-hydroxyphenyl)prop-2-enamide
CID 6017178
(E)-N-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)prop-2-enamide
CID 8763498
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide
CID 7920135
N-(5-chloro-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 881730
3-(1,3-benzothiazol-2-yl)-N-(2-propoxyphenyl)prop-2-enamide
CID 76856997
[2-(2,5-dichloroanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907565
(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide
CID 55888506

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide (CID 7740999) is (E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide is COc1ccc(Cl)cc1NC(=O)/C=C/c1nc2ccccc2s1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide?
The InChIKey is XFIKBBMBEITVNC-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H13ClN2O2S/c1-22-14-7-6-11(18)10-13(14)19-16(21)8-9-17-20-12-4-2-3-5-15(12)23-17/h2-10H,1H3,(H,19,21)/b9-8+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide has a molecular weight of 344.82 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 7740999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).