7-(2-fluoro-4-methylsulfanylanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide

C18H18FN3O2S2 — CID 143922188

IUPAC7-(2-fluoro-4-methylsulfanylanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide
SMILESCCCONC(=O)c1ccc2cnsc2c1Nc1ccc(SC)cc1F
InChIInChI=1S/C18H18FN3O2S2/c1-3-8-24-22-18(23)13-6-4-11-10-20-26-17(11)16(13)21-15-7-5-12(25-2)9-14(15)19/h4-7,9-10,21H,3,8H2,1-2H3,(H,22,23)
InChIKeyCCMDNEHPUGRDQI-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.97
Rot. Bonds7

About 7-(2-fluoro-4-methylsulfanylanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide

7-(2-fluoro-4-methylsulfanylanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide (PubChem CID 143922188) has the molecular formula C18H18FN3O2S2 and a molecular weight of 391.49 g/mol. Its IUPAC name is 7-(2-fluoro-4-methylsulfanylanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name7-(2-fluoro-4-methylsulfanylanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide
PubChem CID143922188
Molecular FormulaC18H18FN3O2S2
Molecular Weight391.49 g/mol
Exact Mass391.08
IUPAC Name7-(2-fluoro-4-methylsulfanylanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide
SMILESCCCONC(=O)c1ccc2cnsc2c1Nc1ccc(SC)cc1F
InChIInChI=1S/C18H18FN3O2S2/c1-3-8-24-22-18(23)13-6-4-11-10-20-26-17(11)16(13)21-15-7-5-12(25-2)9-14(15)19/h4-7,9-10,21H,3,8H2,1-2H3,(H,22,23)
InChIKeyCCMDNEHPUGRDQI-UHFFFAOYSA-N
XLogP4.97
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-(4-bromo-2-fluoroanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide
CID 143922207
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-(2-fluoro-4-methylanilino)-1,2-benzothiazole-6-carboxamide
CID 90959642
7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-carboxamide
CID 143922211
7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-carboxylic acid
CID 67083711
2-bromo-5-(2-fluoro-4-methylanilino)-N-propoxypyridine-4-carboxamide
CID 143220419
N-(2-ethenoxyethoxy)-4-(4-ethyl-2-fluoroanilino)-1,2-benzothiazole-5-carboxamide
CID 91321951
3,4-difluoro-2-(2-fluoro-4-propylanilino)-N-(2-hydroxyethoxy)benzamide
CID 10126260
N-(2-ethenoxyethoxy)-4-(2-fluoro-4-iodoanilino)-1,2-benzothiazole-5-carboxamide
CID 86656247
3,4-difluoro-2-[2-fluoro-4-(methylsulfanylmethyl)anilino]-N-(2-hydroxyethoxy)benzamide
CID 23504105
4-(4-bromo-2-fluoroanilino)-5-fluoro-6-oxo-N-propoxy-1H-pyridine-3-carboxamide
CID 87855012
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide
CID 22286512
4-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-[1,2]thiazolo[5,4-c]pyridine-5-carboxamide
CID 88913019

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-4-methylsulfanylanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide?
The IUPAC name of 7-(2-fluoro-4-methylsulfanylanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide (CID 143922188) is 7-(2-fluoro-4-methylsulfanylanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for 7-(2-fluoro-4-methylsulfanylanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for 7-(2-fluoro-4-methylsulfanylanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide is CCCONC(=O)c1ccc2cnsc2c1Nc1ccc(SC)cc1F.
What is the InChIKey of 7-(2-fluoro-4-methylsulfanylanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide?
The InChIKey is CCMDNEHPUGRDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S2/c1-3-8-24-22-18(23)13-6-4-11-10-20-26-17(11)16(13)21-15-7-5-12(25-2)9-14(15)19/h4-7,9-10,21H,3,8H2,1-2H3,(H,22,23).
What are the key properties of 7-(2-fluoro-4-methylsulfanylanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide?
7-(2-fluoro-4-methylsulfanylanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide has a molecular weight of 391.49 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-4-methylsulfanylanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 143922188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).