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

C16H13ClN2O3S2 — CID 4646491

IUPACmethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(C)ccc21
InChIInChI=1S/C16H13ClN2O3S2/c1-9-3-4-10-12(7-9)24-16(19(10)8-14(20)22-2)18-15(21)11-5-6-13(17)23-11/h3-7H,8H2,1-2H3/b18-16-
InChIKeyMNQDQLMXRCEKKJ-VLGSPTGOSA-N
MW380.88 g/mol
LogP3.64
Rot. Bonds3

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

methyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 4646491) has the molecular formula C16H13ClN2O3S2 and a molecular weight of 380.88 g/mol. Its IUPAC name is methyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
PubChem CID4646491
Molecular FormulaC16H13ClN2O3S2
Molecular Weight380.88 g/mol
Exact Mass380.01
IUPAC Namemethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(C)ccc21
InChIInChI=1S/C16H13ClN2O3S2/c1-9-3-4-10-12(7-9)24-16(19(10)8-14(20)22-2)18-15(21)11-5-6-13(17)23-11/h3-7H,8H2,1-2H3/b18-16-
InChIKeyMNQDQLMXRCEKKJ-VLGSPTGOSA-N
XLogP3.64
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate (CID 4646491) is methyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(C)ccc21.
What is the InChIKey of methyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is MNQDQLMXRCEKKJ-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H13ClN2O3S2/c1-9-3-4-10-12(7-9)24-16(19(10)8-14(20)22-2)18-15(21)11-5-6-13(17)23-11/h3-7H,8H2,1-2H3/b18-16-.
What are the key properties of methyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 380.88 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4646491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).