methyl 2-[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate

C17H14N6O3S2 — CID 125434232

IUPACmethyl 2-[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3c(-n4cnnn4)sc(C)c3C)sc2c1
InChIInChI=1S/C17H14N6O3S2/c1-8-9(2)27-15(23-7-18-21-22-23)13(8)14(24)20-17-19-11-5-4-10(16(25)26-3)6-12(11)28-17/h4-7H,1-3H3,(H,19,20,24)
InChIKeySBDMWFBIYIUGKF-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.99
Rot. Bonds4

About methyl 2-[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate

methyl 2-[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 125434232) has the molecular formula C17H14N6O3S2 and a molecular weight of 414.47 g/mol. Its IUPAC name is methyl 2-[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID125434232
Molecular FormulaC17H14N6O3S2
Molecular Weight414.47 g/mol
Exact Mass414.06
IUPAC Namemethyl 2-[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3c(-n4cnnn4)sc(C)c3C)sc2c1
InChIInChI=1S/C17H14N6O3S2/c1-8-9(2)27-15(23-7-18-21-22-23)13(8)14(24)20-17-19-11-5-4-10(16(25)26-3)6-12(11)28-17/h4-7H,1-3H3,(H,19,20,24)
InChIKeySBDMWFBIYIUGKF-UHFFFAOYSA-N
XLogP2.99
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128807
N-(5-chloro-2-methoxyphenyl)-4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxamide
CID 51044801
methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128805
methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128804
methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4250162
methyl 2-(naphthalene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4229260
methyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 45497418
methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
methyl 2-[(3-propan-2-yloxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128823
4,5-dimethyl-N-(4-sulfamoylphenyl)-2-(tetrazol-1-yl)thiophene-3-carboxamide
CID 127254518
methyl 2-(imidazole-1-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 130411006
2-chloro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-(tetrazol-1-yl)benzamide
CID 42570995

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate (CID 125434232) is methyl 2-[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)c3c(-n4cnnn4)sc(C)c3C)sc2c1.
What is the InChIKey of methyl 2-[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is SBDMWFBIYIUGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O3S2/c1-8-9(2)27-15(23-7-18-21-22-23)13(8)14(24)20-17-19-11-5-4-10(16(25)26-3)6-12(11)28-17/h4-7H,1-3H3,(H,19,20,24).
What are the key properties of methyl 2-[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 414.47 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 125434232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).