methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate

C19H18N2O3S — CID 17128804

IUPACmethyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3ccc(C(C)C)cc3)sc2c1
InChIInChI=1S/C19H18N2O3S/c1-11(2)12-4-6-13(7-5-12)17(22)21-19-20-15-9-8-14(18(23)24-3)10-16(15)25-19/h4-11H,1-3H3,(H,20,21,22)
InChIKeyGXEMTBHPIHJLCS-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.46
Rot. Bonds4

About methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate

methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 17128804) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID17128804
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Namemethyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3ccc(C(C)C)cc3)sc2c1
InChIInChI=1S/C19H18N2O3S/c1-11(2)12-4-6-13(7-5-12)17(22)21-19-20-15-9-8-14(18(23)24-3)10-16(15)25-19/h4-11H,1-3H3,(H,20,21,22)
InChIKeyGXEMTBHPIHJLCS-UHFFFAOYSA-N
XLogP4.46
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128807
4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235419
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-[(3-propan-2-yloxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128823
4-cyano-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 7202790
methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128805
methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4250162
3,4,5-triethoxy-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235435
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
ethyl 2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41362512
3-phenoxy-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235422

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate (CID 17128804) is methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)c3ccc(C(C)C)cc3)sc2c1.
What is the InChIKey of methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is GXEMTBHPIHJLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-11(2)12-4-6-13(7-5-12)17(22)21-19-20-15-9-8-14(18(23)24-3)10-16(15)25-19/h4-11H,1-3H3,(H,20,21,22).
What are the key properties of methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 17128804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).