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

C16H11IN2O3S — CID 17128807

IUPACmethyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3ccc(I)cc3)sc2c1
InChIInChI=1S/C16H11IN2O3S/c1-22-15(21)10-4-7-12-13(8-10)23-16(18-12)19-14(20)9-2-5-11(17)6-3-9/h2-8H,1H3,(H,18,19,20)
InChIKeyRMTVAALURXOCCE-UHFFFAOYSA-N
MW438.25 g/mol
LogP3.94
Rot. Bonds3

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

methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 17128807) has the molecular formula C16H11IN2O3S and a molecular weight of 438.25 g/mol. Its IUPAC name is methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID17128807
Molecular FormulaC16H11IN2O3S
Molecular Weight438.25 g/mol
Exact Mass437.95
IUPAC Namemethyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3ccc(I)cc3)sc2c1
InChIInChI=1S/C16H11IN2O3S/c1-22-15(21)10-4-7-12-13(8-10)23-16(18-12)19-14(20)9-2-5-11(17)6-3-9/h2-8H,1H3,(H,18,19,20)
InChIKeyRMTVAALURXOCCE-UHFFFAOYSA-N
XLogP3.94
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.25
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128804
methyl 2-(naphthalene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4229260
methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4250162
methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide
CID 5186892
methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128805
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 4-[[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
CID 1136431
4-iodo-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 5151234
methyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 45497418
2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate (CID 17128807) is methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)c3ccc(I)cc3)sc2c1.
What is the InChIKey of methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is RMTVAALURXOCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11IN2O3S/c1-22-15(21)10-4-7-12-13(8-10)23-16(18-12)19-14(20)9-2-5-11(17)6-3-9/h2-8H,1H3,(H,18,19,20).
What are the key properties of methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 438.25 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 17128807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).