5-chloro-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)thiophene-2-sulfonamide

C16H13ClN2O4S3 — CID 40892634

IUPAC5-chloro-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)thiophene-2-sulfonamide
SMILESC=CCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C16H13ClN2O4S3/c1-2-5-19-10-8-11-12(23-7-6-22-11)9-13(10)24-16(19)18-26(20,21)15-4-3-14(17)25-15/h2-4,8-9H,1,5-7H2
InChIKeyAPNKWDLTVMPSLD-UHFFFAOYSA-N
MW428.94 g/mol
LogP3.66
Rot. Bonds4

About 5-chloro-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)thiophene-2-sulfonamide

5-chloro-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)thiophene-2-sulfonamide (PubChem CID 40892634) has the molecular formula C16H13ClN2O4S3 and a molecular weight of 428.94 g/mol. Its IUPAC name is 5-chloro-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)thiophene-2-sulfonamide
PubChem CID40892634
Molecular FormulaC16H13ClN2O4S3
Molecular Weight428.94 g/mol
Exact Mass427.97
IUPAC Name5-chloro-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)thiophene-2-sulfonamide
SMILESC=CCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C16H13ClN2O4S3/c1-2-5-19-10-8-11-12(23-7-6-22-11)9-13(10)24-16(19)18-26(20,21)15-4-3-14(17)25-15/h2-4,8-9H,1,5-7H2
InChIKeyAPNKWDLTVMPSLD-UHFFFAOYSA-N
XLogP3.66
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
(NZ)-4-fluoro-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzenesulfonamide
CID 16937953
methyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 16938359
5-chloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide
CID 40892639
(NZ)-5-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 16938334
(NZ)-5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 16841667
3-propan-2-ylsulfonyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41148235
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892427
4-(benzenesulfonyl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)butanamide
CID 25407015
5-chloro-2-methoxy-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 43943130
2,4-dimethyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 40694648
ethyl 4-[4-[(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43979050

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)thiophene-2-sulfonamide (CID 40892634) is 5-chloro-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)thiophene-2-sulfonamide is C=CCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc3c(cc21)OCCO3.
What is the InChIKey of 5-chloro-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)thiophene-2-sulfonamide?
The InChIKey is APNKWDLTVMPSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O4S3/c1-2-5-19-10-8-11-12(23-7-6-22-11)9-13(10)24-16(19)18-26(20,21)15-4-3-14(17)25-15/h2-4,8-9H,1,5-7H2.
What are the key properties of 5-chloro-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)thiophene-2-sulfonamide?
5-chloro-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)thiophene-2-sulfonamide has a molecular weight of 428.94 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)thiophene-2-sulfonamide is sourced from PubChem (CID 40892634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).