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

C15H9ClN2O4S3 — CID 40892639

IUPAC5-chloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide
SMILESC#CCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C15H9ClN2O4S3/c1-2-5-18-9-6-10-11(22-8-21-10)7-12(9)23-15(18)17-25(19,20)14-4-3-13(16)24-14/h1,3-4,6-7H,5,8H2
InChIKeySHHOZICXGRJSBU-UHFFFAOYSA-N
MW412.90 g/mol
LogP3.07
Rot. Bonds3

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

5-chloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide (PubChem CID 40892639) has the molecular formula C15H9ClN2O4S3 and a molecular weight of 412.90 g/mol. Its IUPAC name is 5-chloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide
PubChem CID40892639
Molecular FormulaC15H9ClN2O4S3
Molecular Weight412.90 g/mol
Exact Mass411.94
IUPAC Name5-chloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide
SMILESC#CCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C15H9ClN2O4S3/c1-2-5-18-9-6-10-11(22-8-21-10)7-12(9)23-15(18)17-25(19,20)14-4-3-13(16)24-14/h1,3-4,6-7H,5,8H2
InChIKeySHHOZICXGRJSBU-UHFFFAOYSA-N
XLogP3.07
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chlorothiophen-2-yl)sulfonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-sulfonamide
CID 40892616
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
N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzenesulfonamide
CID 40849444
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
2,5-dichloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41007011
N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-carboxamide
CID 40508714
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide
CID 40892454
2-benzylsulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 42523786
3-(benzenesulfonyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide
CID 41007457
2-chloro-5-nitro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41007375
2-(2,5-dioxopyrrolidin-1-yl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 40508795
4-(benzenesulfonamido)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 121043840

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide (CID 40892639) is 5-chloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide is C#CCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc3c(cc21)OCO3.
What is the InChIKey of 5-chloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide?
The InChIKey is SHHOZICXGRJSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O4S3/c1-2-5-18-9-6-10-11(22-8-21-10)7-12(9)23-15(18)17-25(19,20)14-4-3-13(16)24-14/h1,3-4,6-7H,5,8H2.
What are the key properties of 5-chloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide?
5-chloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide has a molecular weight of 412.90 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide is sourced from PubChem (CID 40892639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).