methyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate

C16H14N2O4S — CID 45497418

IUPACmethyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3cc(C)oc3C)sc2c1
InChIInChI=1S/C16H14N2O4S/c1-8-6-11(9(2)22-8)14(19)18-16-17-12-5-4-10(15(20)21-3)7-13(12)23-16/h4-7H,1-3H3,(H,17,18,19)
InChIKeyRJHCJFCDPLEANI-UHFFFAOYSA-N
MW330.37 g/mol
LogP3.55
Rot. Bonds3

About methyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate

methyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 45497418) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is methyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID45497418
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Namemethyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3cc(C)oc3C)sc2c1
InChIInChI=1S/C16H14N2O4S/c1-8-6-11(9(2)22-8)14(19)18-16-17-12-5-4-10(15(20)21-3)7-13(12)23-16/h4-7H,1-3H3,(H,17,18,19)
InChIKeyRJHCJFCDPLEANI-UHFFFAOYSA-N
XLogP3.55
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128807
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-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
methyl 2-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17128870
methyl 2-[(3-propan-2-yloxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128823
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate
CID 4615368
methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080649
methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17128894

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate (CID 45497418) is methyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)c3cc(C)oc3C)sc2c1.
What is the InChIKey of methyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is RJHCJFCDPLEANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-8-6-11(9(2)22-8)14(19)18-16-17-12-5-4-10(15(20)21-3)7-13(12)23-16/h4-7H,1-3H3,(H,17,18,19).
What are the key properties of methyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 330.37 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 45497418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).