methyl 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylate

C16H16N4O3S — CID 155083565

IUPACmethyl 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1nc3c(s1)COCC3)n2C
InChIInChI=1S/C16H16N4O3S/c1-20-12-4-3-9(14(21)22-2)7-11(12)17-15(20)19-16-18-10-5-6-23-8-13(10)24-16/h3-4,7H,5-6,8H2,1-2H3,(H,17,18,19)
InChIKeyYGFJEZBQDWICDN-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.63
Rot. Bonds3

About methyl 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylate

methyl 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylate (PubChem CID 155083565) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is methyl 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylate
PubChem CID155083565
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Namemethyl 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1nc3c(s1)COCC3)n2C
InChIInChI=1S/C16H16N4O3S/c1-20-12-4-3-9(14(21)22-2)7-11(12)17-15(20)19-16-18-10-5-6-23-8-13(10)24-16/h3-4,7H,5-6,8H2,1-2H3,(H,17,18,19)
InChIKeyYGFJEZBQDWICDN-UHFFFAOYSA-N
XLogP2.63
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylate with MolForge

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Related Compounds

1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid
CID 155083556
2-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid
CID 155083756
methyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
CID 58397510
methyl 1-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]benzimidazole-5-carboxylate
CID 69401976
2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylic acid;methyl 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylate
CID 162200376
N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3,4-dimethylbenzamide
CID 90543562
1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
CID 58397699
1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 155083643
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 58397389
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide
CID 87360622
N-(2-methoxyethyl)-1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide
CID 86656831
N-(1,4-dioxan-2-ylmethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87360429

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylate (CID 155083565) is methyl 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(Nc1nc3c(s1)COCC3)n2C.
What is the InChIKey of methyl 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylate?
The InChIKey is YGFJEZBQDWICDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-20-12-4-3-9(14(21)22-2)7-11(12)17-15(20)19-16-18-10-5-6-23-8-13(10)24-16/h3-4,7H,5-6,8H2,1-2H3,(H,17,18,19).
What are the key properties of methyl 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylate?
methyl 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylate has a molecular weight of 344.40 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 155083565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).