N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide

C16H12N2O3S — CID 870942

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc2nc(NC(=O)c3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C16H12N2O3S/c1-9-2-4-11-14(6-9)22-16(17-11)18-15(19)10-3-5-12-13(7-10)21-8-20-12/h2-7H,8H2,1H3,(H,17,18,19)
InChIKeyLPVLSFKOPZRUBW-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.59
Rot. Bonds2

About N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide

N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 870942) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID870942
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc2nc(NC(=O)c3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C16H12N2O3S/c1-9-2-4-11-14(6-9)22-16(17-11)18-15(19)10-3-5-12-13(7-10)21-8-20-12/h2-7H,8H2,1H3,(H,17,18,19)
InChIKeyLPVLSFKOPZRUBW-UHFFFAOYSA-N
XLogP3.59
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-Benzothiazol-2-YL)-4-methoxybenzamide
CID 675912
ML385
CID 1383822
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
N-(4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 673339
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 803577
N-(1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 669445
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methoxybenzamide
CID 7189882
[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)methanone
CID 5308023
N-(1,3-benzothiazol-2-yl)-3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamide
CID 145965101
3-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 2596914
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 7189863
3-(1,3-benzodioxol-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acrylamide
CID 741152

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide (CID 870942) is N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide is Cc1ccc2nc(NC(=O)c3ccc4c(c3)OCO4)sc2c1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is LPVLSFKOPZRUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S/c1-9-2-4-11-14(6-9)22-16(17-11)18-15(19)10-3-5-12-13(7-10)21-8-20-12/h2-7H,8H2,1H3,(H,17,18,19).
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 312.35 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 870942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).