ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

C22H17ClN2O3S — CID 40903168

IUPACethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
SMILESC#CCn1/c(=N/C(=O)/C=C/c2ccccc2Cl)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C22H17ClN2O3S/c1-3-13-25-18-11-9-16(21(27)28-4-2)14-19(18)29-22(25)24-20(26)12-10-15-7-5-6-8-17(15)23/h1,5-12,14H,4,13H2,2H3/b12-10+,24-22-
InChIKeyHKQQRLVPWRTULW-HYGMHYJRSA-N
MW424.91 g/mol
LogP4.31
Rot. Bonds5

About ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (PubChem CID 40903168) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
PubChem CID40903168
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC Nameethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
SMILESC#CCn1/c(=N/C(=O)/C=C/c2ccccc2Cl)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C22H17ClN2O3S/c1-3-13-25-18-11-9-16(21(27)28-4-2)14-19(18)29-22(25)24-20(26)12-10-15-7-5-6-8-17(15)23/h1,5-12,14H,4,13H2,2H3/b12-10+,24-22-
InChIKeyHKQQRLVPWRTULW-HYGMHYJRSA-N
XLogP4.31
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[6-bromo-2-[3-(2-chlorophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 4078632
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
CID 3450724
ethyl 3-(2-ethoxy-2-oxoethyl)-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
CID 40927768
ethyl 2-(4-bromobenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4173577
ethyl 2-(2-naphthalen-1-ylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3400502
ethyl 2-(cyclobutanecarbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 43945698
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
CID 4071406
methyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3470009
ethyl 2-[2-(4-ethoxyphenoxy)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 43945012
3-(2-chlorophenyl)-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 3293378
ethyl 2-[2-(4-methoxyphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 40700313
3-(2-chlorophenyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 74909076

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (CID 40903168) is ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is C#CCn1/c(=N/C(=O)/C=C/c2ccccc2Cl)sc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is HKQQRLVPWRTULW-HYGMHYJRSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c1-3-13-25-18-11-9-16(21(27)28-4-2)14-19(18)29-22(25)24-20(26)12-10-15-7-5-6-8-17(15)23/h1,5-12,14H,4,13H2,2H3/b12-10+,24-22-.
What are the key properties of ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 424.91 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 40903168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).