[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl] 2-amino-4-methylbenzenesulfonate

C18H17N3O4S2 — CID 142685326

IUPAC[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl] 2-amino-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3nc(NC(=O)C4CC4)sc3c2)c(N)c1
InChIInChI=1S/C18H17N3O4S2/c1-10-2-7-16(13(19)8-10)27(23,24)25-12-5-6-14-15(9-12)26-18(20-14)21-17(22)11-3-4-11/h2,5-9,11H,3-4,19H2,1H3,(H,20,21,22)
InChIKeyCMLRXAJPIKOSDY-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.30
Rot. Bonds5

About [2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl] 2-amino-4-methylbenzenesulfonate

[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl] 2-amino-4-methylbenzenesulfonate (PubChem CID 142685326) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is [2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl] 2-amino-4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl] 2-amino-4-methylbenzenesulfonate
PubChem CID142685326
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC Name[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl] 2-amino-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3nc(NC(=O)C4CC4)sc3c2)c(N)c1
InChIInChI=1S/C18H17N3O4S2/c1-10-2-7-16(13(19)8-10)27(23,24)25-12-5-6-14-15(9-12)26-18(20-14)21-17(22)11-3-4-11/h2,5-9,11H,3-4,19H2,1H3,(H,20,21,22)
InChIKeyCMLRXAJPIKOSDY-UHFFFAOYSA-N
XLogP3.30
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
N-(6-methyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 19582082
3-amino-N-(6-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 63042489
3-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119669339
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 739502
2-(cyclopropanecarbonylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-oxazole-4-carboxamide
CID 121110592
N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 18072655
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 7948425
N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide;hydrochloride
CID 119263430
N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 2505907
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 90611795

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl] 2-amino-4-methylbenzenesulfonate?
The IUPAC name of [2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl] 2-amino-4-methylbenzenesulfonate (CID 142685326) is [2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl] 2-amino-4-methylbenzenesulfonate.
What is the SMILES notation for [2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl] 2-amino-4-methylbenzenesulfonate?
The canonical SMILES for [2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl] 2-amino-4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3nc(NC(=O)C4CC4)sc3c2)c(N)c1.
What is the InChIKey of [2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl] 2-amino-4-methylbenzenesulfonate?
The InChIKey is CMLRXAJPIKOSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-10-2-7-16(13(19)8-10)27(23,24)25-12-5-6-14-15(9-12)26-18(20-14)21-17(22)11-3-4-11/h2,5-9,11H,3-4,19H2,1H3,(H,20,21,22).
What are the key properties of [2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl] 2-amino-4-methylbenzenesulfonate?
[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl] 2-amino-4-methylbenzenesulfonate has a molecular weight of 403.49 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl] 2-amino-4-methylbenzenesulfonate is sourced from PubChem (CID 142685326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).