N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide

C14H12N2O4S3 — CID 40892454

IUPACN-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide
SMILESCCn1c(=NS(=O)(=O)c2cccs2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C14H12N2O4S3/c1-2-16-9-6-10-11(20-8-19-10)7-12(9)22-14(16)15-23(17,18)13-4-3-5-21-13/h3-7H,2,8H2,1H3
InChIKeyNICIVTCXVZMIFO-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.80
Rot. Bonds3

About N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide

N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide (PubChem CID 40892454) has the molecular formula C14H12N2O4S3 and a molecular weight of 368.46 g/mol. Its IUPAC name is N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide
PubChem CID40892454
Molecular FormulaC14H12N2O4S3
Molecular Weight368.46 g/mol
Exact Mass368.00
IUPAC NameN-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide
SMILESCCn1c(=NS(=O)(=O)c2cccs2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C14H12N2O4S3/c1-2-16-9-6-10-11(20-8-19-10)7-12(9)22-14(16)15-23(17,18)13-4-3-5-21-13/h3-7H,2,8H2,1H3
InChIKeyNICIVTCXVZMIFO-UHFFFAOYSA-N
XLogP2.80
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(NZ)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 16938177
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892331
(NZ)-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 16938161
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892489
N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892491
5-chloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide
CID 40892639
(NZ)-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 16938019
(NZ)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 16938186
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892487
4-(azepan-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 42388053
N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 25302014
(NZ)-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 16938162

Frequently Asked Questions

What is the IUPAC name of N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide?
The IUPAC name of N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide (CID 40892454) is N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide.
What is the SMILES notation for N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide?
The canonical SMILES for N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide is CCn1c(=NS(=O)(=O)c2cccs2)sc2cc3c(cc21)OCO3.
What is the InChIKey of N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide?
The InChIKey is NICIVTCXVZMIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S3/c1-2-16-9-6-10-11(20-8-19-10)7-12(9)22-14(16)15-23(17,18)13-4-3-5-21-13/h3-7H,2,8H2,1H3.
What are the key properties of N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide?
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide has a molecular weight of 368.46 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide is sourced from PubChem (CID 40892454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).