N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-(2-fluoro-4-methylanilino)-1,2-benzothiazole-6-carboxamide

C21H22FN3O4S — CID 90959642

IUPACN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-(2-fluoro-4-methylanilino)-1,2-benzothiazole-6-carboxamide
SMILESCc1ccc(Nc2c(C(=O)NOCC3COC(C)(C)O3)ccc3cnsc23)c(F)c1
InChIInChI=1S/C21H22FN3O4S/c1-12-4-7-17(16(22)8-12)24-18-15(6-5-13-9-23-30-19(13)18)20(26)25-28-11-14-10-27-21(2,3)29-14/h4-9,14,24H,10-11H2,1-3H3,(H,25,26)
InChIKeyCHHMVWKEKFVLFV-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.30
Rot. Bonds6

About N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-(2-fluoro-4-methylanilino)-1,2-benzothiazole-6-carboxamide

N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-(2-fluoro-4-methylanilino)-1,2-benzothiazole-6-carboxamide (PubChem CID 90959642) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-(2-fluoro-4-methylanilino)-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-(2-fluoro-4-methylanilino)-1,2-benzothiazole-6-carboxamide
PubChem CID90959642
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-(2-fluoro-4-methylanilino)-1,2-benzothiazole-6-carboxamide
SMILESCc1ccc(Nc2c(C(=O)NOCC3COC(C)(C)O3)ccc3cnsc23)c(F)c1
InChIInChI=1S/C21H22FN3O4S/c1-12-4-7-17(16(22)8-12)24-18-15(6-5-13-9-23-30-19(13)18)20(26)25-28-11-14-10-27-21(2,3)29-14/h4-9,14,24H,10-11H2,1-3H3,(H,25,26)
InChIKeyCHHMVWKEKFVLFV-UHFFFAOYSA-N
XLogP4.30
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide
CID 164903450
7-(2-fluoro-4-methylsulfanylanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide
CID 143922188
N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-2,3-difluorophenyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-fluoro-4-methylphenyl)benzamide
CID 175618311
7-(4-bromo-2-fluoroanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide
CID 143922207
3-(4-bromo-2-fluoroanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thieno[3,2-c]pyridine-2-carboxamide
CID 59703895
ethyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-3-(2-fluoro-4-trimethylsilylanilino)furo[3,2-c]pyridine-7-carboxylate
CID 59704739
N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-(2-fluoro-4-iodoanilino)furo[2,3-d]pyrimidine-6-carboxamide
CID 59704718
3-(2,5-difluoro-4-iodoanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]furo[3,2-c]pyridine-2-carboxamide
CID 59704573
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
5-chloro-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-fluoro-4-iodoanilino)pyrrolo[1,2-c]pyrimidine-6-carboxamide
CID 86761944
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 10229197

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-(2-fluoro-4-methylanilino)-1,2-benzothiazole-6-carboxamide?
The IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-(2-fluoro-4-methylanilino)-1,2-benzothiazole-6-carboxamide (CID 90959642) is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-(2-fluoro-4-methylanilino)-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-(2-fluoro-4-methylanilino)-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-(2-fluoro-4-methylanilino)-1,2-benzothiazole-6-carboxamide is Cc1ccc(Nc2c(C(=O)NOCC3COC(C)(C)O3)ccc3cnsc23)c(F)c1.
What is the InChIKey of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-(2-fluoro-4-methylanilino)-1,2-benzothiazole-6-carboxamide?
The InChIKey is CHHMVWKEKFVLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c1-12-4-7-17(16(22)8-12)24-18-15(6-5-13-9-23-30-19(13)18)20(26)25-28-11-14-10-27-21(2,3)29-14/h4-9,14,24H,10-11H2,1-3H3,(H,25,26).
What are the key properties of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-(2-fluoro-4-methylanilino)-1,2-benzothiazole-6-carboxamide?
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-(2-fluoro-4-methylanilino)-1,2-benzothiazole-6-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-(2-fluoro-4-methylanilino)-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 90959642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).