methyl 3-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]propanoate

C17H15ClN2O3S2 — CID 8612099

IUPACmethyl 3-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]propanoate
SMILESCOC(=O)CCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(C)ccc21
InChIInChI=1S/C17H15ClN2O3S2/c1-10-3-4-11-13(9-10)25-17(20(11)8-7-15(21)23-2)19-16(22)12-5-6-14(18)24-12/h3-6,9H,7-8H2,1-2H3/b19-17-
InChIKeyVLTRWVTVZLHCJJ-ZPHPHTNESA-N
MW394.91 g/mol
LogP4.03
Rot. Bonds4

About methyl 3-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]propanoate

methyl 3-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]propanoate (PubChem CID 8612099) has the molecular formula C17H15ClN2O3S2 and a molecular weight of 394.91 g/mol. Its IUPAC name is methyl 3-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]propanoate
PubChem CID8612099
Molecular FormulaC17H15ClN2O3S2
Molecular Weight394.91 g/mol
Exact Mass394.02
IUPAC Namemethyl 3-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]propanoate
SMILESCOC(=O)CCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(C)ccc21
InChIInChI=1S/C17H15ClN2O3S2/c1-10-3-4-11-13(9-10)25-17(20(11)8-7-15(21)23-2)19-16(22)12-5-6-14(18)24-12/h3-6,9H,7-8H2,1-2H3/b19-17-
InChIKeyVLTRWVTVZLHCJJ-ZPHPHTNESA-N
XLogP4.03
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]propanoate with MolForge

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Related Compounds

5-chloro-N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 43983974
methyl 2-[6-butyl-2-(5-chlorothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40996668
methyl 3-[6-chloro-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612649
methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4564753
methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4592349
methyl 3-(6-fluoro-2-propanoylimino-1,3-benzothiazol-3-yl)propanoate
CID 8612796
5-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4192619
methyl 3-[6-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612459
ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 3383918
methyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612382
methyl 3-[5-methoxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613017
N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 7540565

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]propanoate?
The IUPAC name of methyl 3-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]propanoate (CID 8612099) is methyl 3-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]propanoate is COC(=O)CCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(C)ccc21.
What is the InChIKey of methyl 3-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]propanoate?
The InChIKey is VLTRWVTVZLHCJJ-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H15ClN2O3S2/c1-10-3-4-11-13(9-10)25-17(20(11)8-7-15(21)23-2)19-16(22)12-5-6-14(18)24-12/h3-6,9H,7-8H2,1-2H3/b19-17-.
What are the key properties of methyl 3-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]propanoate?
methyl 3-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 394.91 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 8612099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).