methyl 3-[2-(methylamino)-1,3-thiazol-4-yl]azulene-1-carboxylate

C16H14N2O2S — CID 11254998

IUPACmethyl 3-[2-(methylamino)-1,3-thiazol-4-yl]azulene-1-carboxylate
SMILESCNc1nc(-c2cc(C(=O)OC)c3cccccc2-3)cs1
InChIInChI=1S/C16H14N2O2S/c1-17-16-18-14(9-21-16)12-8-13(15(19)20-2)11-7-5-3-4-6-10(11)12/h3-9H,1-2H3,(H,17,18)
InChIKeyYNTWBCMCFMFKNN-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.74
Rot. Bonds3

About methyl 3-[2-(methylamino)-1,3-thiazol-4-yl]azulene-1-carboxylate

methyl 3-[2-(methylamino)-1,3-thiazol-4-yl]azulene-1-carboxylate (PubChem CID 11254998) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is methyl 3-[2-(methylamino)-1,3-thiazol-4-yl]azulene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(methylamino)-1,3-thiazol-4-yl]azulene-1-carboxylate
PubChem CID11254998
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Namemethyl 3-[2-(methylamino)-1,3-thiazol-4-yl]azulene-1-carboxylate
SMILESCNc1nc(-c2cc(C(=O)OC)c3cccccc2-3)cs1
InChIInChI=1S/C16H14N2O2S/c1-17-16-18-14(9-21-16)12-8-13(15(19)20-2)11-7-5-3-4-6-10(11)12/h3-9H,1-2H3,(H,17,18)
InChIKeyYNTWBCMCFMFKNN-UHFFFAOYSA-N
XLogP3.74
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[2-(methylamino)-1,3-thiazol-4-yl]azulene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-4-(3-methylazulen-1-yl)-1,3-thiazol-2-amine
CID 11436742
[2-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]methanol
CID 88788468
methyl 2-(4-phenyl-1,3-thiazol-2-yl)benzoate
CID 142384414
methyl 3-acetylazulene-1-carboxylate
CID 11241652
N-methyl-4-[2-[2-[2-[2-(methylamino)-1,3-thiazol-4-yl]phenoxy]ethoxy]phenyl]-1,3-thiazol-2-amine
CID 139228012
methyl 3-imidazo[1,2-a]pyrimidin-2-ylazulene-1-carboxylate
CID 12025079
2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid
CID 12689382
methyl 4-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 60551769
N-methyl-4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-amine
CID 83801577
methyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 174727553
2-methoxy-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 100801615
dimethyl cyclohepta[b]pyrrole-2,3-dicarboxylate
CID 15202117

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(methylamino)-1,3-thiazol-4-yl]azulene-1-carboxylate?
The IUPAC name of methyl 3-[2-(methylamino)-1,3-thiazol-4-yl]azulene-1-carboxylate (CID 11254998) is methyl 3-[2-(methylamino)-1,3-thiazol-4-yl]azulene-1-carboxylate.
What is the SMILES notation for methyl 3-[2-(methylamino)-1,3-thiazol-4-yl]azulene-1-carboxylate?
The canonical SMILES for methyl 3-[2-(methylamino)-1,3-thiazol-4-yl]azulene-1-carboxylate is CNc1nc(-c2cc(C(=O)OC)c3cccccc2-3)cs1.
What is the InChIKey of methyl 3-[2-(methylamino)-1,3-thiazol-4-yl]azulene-1-carboxylate?
The InChIKey is YNTWBCMCFMFKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-17-16-18-14(9-21-16)12-8-13(15(19)20-2)11-7-5-3-4-6-10(11)12/h3-9H,1-2H3,(H,17,18).
What are the key properties of methyl 3-[2-(methylamino)-1,3-thiazol-4-yl]azulene-1-carboxylate?
methyl 3-[2-(methylamino)-1,3-thiazol-4-yl]azulene-1-carboxylate has a molecular weight of 298.37 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(methylamino)-1,3-thiazol-4-yl]azulene-1-carboxylate is sourced from PubChem (CID 11254998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).