methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate

C17H11N3O3S2 — CID 139497137

IUPACmethyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2csc(C(=O)c3c[nH]c4ccccc34)n2)s1
InChIInChI=1S/C17H11N3O3S2/c1-23-17(22)13-7-19-15(25-13)12-8-24-16(20-12)14(21)10-6-18-11-5-3-2-4-9(10)11/h2-8,18H,1H3
InChIKeyICJOPCIMUAQWOX-UHFFFAOYSA-N
MW369.43 g/mol
LogP3.77
Rot. Bonds4

About methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate

methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate (PubChem CID 139497137) has the molecular formula C17H11N3O3S2 and a molecular weight of 369.43 g/mol. Its IUPAC name is methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate
PubChem CID139497137
Molecular FormulaC17H11N3O3S2
Molecular Weight369.43 g/mol
Exact Mass369.02
IUPAC Namemethyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2csc(C(=O)c3c[nH]c4ccccc34)n2)s1
InChIInChI=1S/C17H11N3O3S2/c1-23-17(22)13-7-19-15(25-13)12-8-24-16(20-12)14(21)10-6-18-11-5-3-2-4-9(10)11/h2-8,18H,1H3
InChIKeyICJOPCIMUAQWOX-UHFFFAOYSA-N
XLogP3.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate (CID 139497137) is methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(-c2csc(C(=O)c3c[nH]c4ccccc34)n2)s1.
What is the InChIKey of methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is ICJOPCIMUAQWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O3S2/c1-23-17(22)13-7-19-15(25-13)12-8-24-16(20-12)14(21)10-6-18-11-5-3-2-4-9(10)11/h2-8,18H,1H3.
What are the key properties of methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 369.43 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 139497137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).