1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate

C17H12ClNO2S — CID 3405700

IUPAC1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate
SMILESO=C(C=Cc1cccc(Cl)c1)OCc1nc2ccccc2s1
InChIInChI=1S/C17H12ClNO2S/c18-13-5-3-4-12(10-13)8-9-17(20)21-11-16-19-14-6-1-2-7-15(14)22-16/h1-10H,11H2
InChIKeyMAWZAPRTYZLMRU-UHFFFAOYSA-N
MW329.81 g/mol
LogP4.71
Rot. Bonds4

About 1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate

1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate (PubChem CID 3405700) has the molecular formula C17H12ClNO2S and a molecular weight of 329.81 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate
PubChem CID3405700
Molecular FormulaC17H12ClNO2S
Molecular Weight329.81 g/mol
Exact Mass329.03
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate
SMILESO=C(C=Cc1cccc(Cl)c1)OCc1nc2ccccc2s1
InChIInChI=1S/C17H12ClNO2S/c18-13-5-3-4-12(10-13)8-9-17(20)21-11-16-19-14-6-1-2-7-15(14)22-16/h1-10H,11H2
InChIKeyMAWZAPRTYZLMRU-UHFFFAOYSA-N
XLogP4.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one
CID 8797042
1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate
CID 7803684
1,3-benzothiazol-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892623
1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017
1,3-benzothiazol-2-ylmethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949438
1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate
CID 2369518
1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate
CID 8804286
(E)-N-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 8894169
1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate
CID 2391041
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603586
(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide
CID 8820333
[2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 5137847

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate (CID 3405700) is 1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate is O=C(C=Cc1cccc(Cl)c1)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is MAWZAPRTYZLMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO2S/c18-13-5-3-4-12(10-13)8-9-17(20)21-11-16-19-14-6-1-2-7-15(14)22-16/h1-10H,11H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate?
1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 329.81 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 3405700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).