N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide

C20H15Cl2FN2O3S2 — CID 25407410

IUPACN-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
SMILESC#CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C20H15Cl2FN2O3S2/c1-2-11-25-18-15(21)9-10-16(22)19(18)29-20(25)24-17(26)4-3-12-30(27,28)14-7-5-13(23)6-8-14/h1,5-10H,3-4,11-12H2/b24-20-
InChIKeyFXRXWPVWRFBOBT-GFMRDNFCSA-N
MW485.39 g/mol
LogP4.46
Rot. Bonds6

About N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide

N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide (PubChem CID 25407410) has the molecular formula C20H15Cl2FN2O3S2 and a molecular weight of 485.39 g/mol. Its IUPAC name is N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
PubChem CID25407410
Molecular FormulaC20H15Cl2FN2O3S2
Molecular Weight485.39 g/mol
Exact Mass483.99
IUPAC NameN-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
SMILESC#CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C20H15Cl2FN2O3S2/c1-2-11-25-18-15(21)9-10-16(22)19(18)29-20(25)24-17(26)4-3-12-30(27,28)14-7-5-13(23)6-8-14/h1,5-10H,3-4,11-12H2/b24-20-
InChIKeyFXRXWPVWRFBOBT-GFMRDNFCSA-N
XLogP4.46
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide?
The IUPAC name of N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide (CID 25407410) is N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide.
What is the SMILES notation for N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide?
The canonical SMILES for N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide is C#CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2c(Cl)ccc(Cl)c21.
What is the InChIKey of N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide?
The InChIKey is FXRXWPVWRFBOBT-GFMRDNFCSA-N. The full InChI is InChI=1S/C20H15Cl2FN2O3S2/c1-2-11-25-18-15(21)9-10-16(22)19(18)29-20(25)24-17(26)4-3-12-30(27,28)14-7-5-13(23)6-8-14/h1,5-10H,3-4,11-12H2/b24-20-.
What are the key properties of N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide?
N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide has a molecular weight of 485.39 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide is sourced from PubChem (CID 25407410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).