ethyl 2-(cyclobutanecarbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

C18H18N2O3S — CID 43945698

IUPACethyl 2-(cyclobutanecarbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
SMILESC#CCn1/c(=N/C(=O)C2CCC2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C18H18N2O3S/c1-3-10-20-14-9-8-13(17(22)23-4-2)11-15(14)24-18(20)19-16(21)12-6-5-7-12/h1,8-9,11-12H,4-7,10H2,2H3/b19-18-
InChIKeyKGYVXSWVRDNCKB-HNENSFHCSA-N
MW342.42 g/mol
LogP2.74
Rot. Bonds4

About ethyl 2-(cyclobutanecarbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

ethyl 2-(cyclobutanecarbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (PubChem CID 43945698) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is ethyl 2-(cyclobutanecarbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(cyclobutanecarbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
PubChem CID43945698
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Nameethyl 2-(cyclobutanecarbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
SMILESC#CCn1/c(=N/C(=O)C2CCC2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C18H18N2O3S/c1-3-10-20-14-9-8-13(17(22)23-4-2)11-15(14)24-18(20)19-16(21)12-6-5-7-12/h1,8-9,11-12H,4-7,10H2,2H3/b19-18-
InChIKeyKGYVXSWVRDNCKB-HNENSFHCSA-N
XLogP2.74
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-bromobenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4173577
methyl 2-(cyclohexanecarbonylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 3574833
ethyl 2-[2-(4-ethoxyphenoxy)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 43945012
ethyl 2-[2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4169276
ethyl 2-[2-(4-methoxyphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 40700313
N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
CID 4192035
ethyl 2-(2-naphthalen-1-ylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3400502
methyl 2-(4-methoxycarbonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4525441
ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 40903168
N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
CID 4626305
ethyl 2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3543697
ethyl 2-[3-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 121042565

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclobutanecarbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(cyclobutanecarbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (CID 43945698) is ethyl 2-(cyclobutanecarbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(cyclobutanecarbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(cyclobutanecarbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is C#CCn1/c(=N/C(=O)C2CCC2)sc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 2-(cyclobutanecarbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is KGYVXSWVRDNCKB-HNENSFHCSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-3-10-20-14-9-8-13(17(22)23-4-2)11-15(14)24-18(20)19-16(21)12-6-5-7-12/h1,8-9,11-12H,4-7,10H2,2H3/b19-18-.
What are the key properties of ethyl 2-(cyclobutanecarbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
ethyl 2-(cyclobutanecarbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclobutanecarbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 43945698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).