N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-propan-2-ylsulfonylbenzamide

C19H18N2O5S2 — CID 42523042

IUPACN-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-propan-2-ylsulfonylbenzamide
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc4c(cc3n2C)OCO4)cc1
InChIInChI=1S/C19H18N2O5S2/c1-11(2)28(23,24)13-6-4-12(5-7-13)18(22)20-19-21(3)14-8-15-16(26-10-25-15)9-17(14)27-19/h4-9,11H,10H2,1-3H3/b20-19-
InChIKeyRDUUKFAJUSEJAU-VXPUYCOJSA-N
MW418.50 g/mol
LogP2.89
Rot. Bonds3

About N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-propan-2-ylsulfonylbenzamide

N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-propan-2-ylsulfonylbenzamide (PubChem CID 42523042) has the molecular formula C19H18N2O5S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-propan-2-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-propan-2-ylsulfonylbenzamide
PubChem CID42523042
Molecular FormulaC19H18N2O5S2
Molecular Weight418.50 g/mol
Exact Mass418.07
IUPAC NameN-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-propan-2-ylsulfonylbenzamide
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc4c(cc3n2C)OCO4)cc1
InChIInChI=1S/C19H18N2O5S2/c1-11(2)28(23,24)13-6-4-12(5-7-13)18(22)20-19-21(3)14-8-15-16(26-10-25-15)9-17(14)27-19/h4-9,11H,10H2,1-3H3/b20-19-
InChIKeyRDUUKFAJUSEJAU-VXPUYCOJSA-N
XLogP2.89
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-ethylsulfonyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 7553245
N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-propan-2-yloxybenzamide
CID 7154189
4-[bis(2-methylpropyl)sulfamoyl]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41235613
4-acetyl-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 7153977
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 43946963
N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-propan-2-ylsulfonylbenzamide
CID 41148461
N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044208
4-[bis(prop-2-enyl)sulfamoyl]-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 42388147
methyl 2-[6-(3-propan-2-ylsulfonylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41148239
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 42388144
4-[butyl(methyl)sulfamoyl]-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41135576
5-chloro-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-carboxamide
CID 7154015

Frequently Asked Questions

What is the IUPAC name of N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-propan-2-ylsulfonylbenzamide?
The IUPAC name of N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-propan-2-ylsulfonylbenzamide (CID 42523042) is N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-propan-2-ylsulfonylbenzamide.
What is the SMILES notation for N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-propan-2-ylsulfonylbenzamide?
The canonical SMILES for N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-propan-2-ylsulfonylbenzamide is CC(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc4c(cc3n2C)OCO4)cc1.
What is the InChIKey of N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-propan-2-ylsulfonylbenzamide?
The InChIKey is RDUUKFAJUSEJAU-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H18N2O5S2/c1-11(2)28(23,24)13-6-4-12(5-7-13)18(22)20-19-21(3)14-8-15-16(26-10-25-15)9-17(14)27-19/h4-9,11H,10H2,1-3H3/b20-19-.
What are the key properties of N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-propan-2-ylsulfonylbenzamide?
N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-propan-2-ylsulfonylbenzamide has a molecular weight of 418.50 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 42523042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).