1-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-(diethylamino)ethyl]urea

C25H26ClFN6O3S2 — CID 122187994

IUPAC1-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-(diethylamino)ethyl]urea
SMILESCCN(CC)CCNC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1
InChIInChI=1S/C25H26ClFN6O3S2/c1-3-33(4-2)12-11-28-24(34)31-25-30-20-10-5-16(14-22(20)37-25)17-13-21(23(26)29-15-17)32-38(35,36)19-8-6-18(27)7-9-19/h5-10,13-15,32H,3-4,11-12H2,1-2H3,(H2,28,30,31,34)
InChIKeyKMPJGKNDCOTNMA-UHFFFAOYSA-N
MW577.11 g/mol
LogP5.41
Rot. Bonds10

About 1-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-(diethylamino)ethyl]urea

1-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-(diethylamino)ethyl]urea (PubChem CID 122187994) has the molecular formula C25H26ClFN6O3S2 and a molecular weight of 577.11 g/mol. Its IUPAC name is 1-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-(diethylamino)ethyl]urea.

Molecular Properties

Compound Name1-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-(diethylamino)ethyl]urea
PubChem CID122187994
Molecular FormulaC25H26ClFN6O3S2
Molecular Weight577.11 g/mol
Exact Mass576.12
IUPAC Name1-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-(diethylamino)ethyl]urea
SMILESCCN(CC)CCNC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1
InChIInChI=1S/C25H26ClFN6O3S2/c1-3-33(4-2)12-11-28-24(34)31-25-30-20-10-5-16(14-22(20)37-25)17-13-21(23(26)29-15-17)32-38(35,36)19-8-6-18(27)7-9-19/h5-10,13-15,32H,3-4,11-12H2,1-2H3,(H2,28,30,31,34)
InChIKeyKMPJGKNDCOTNMA-UHFFFAOYSA-N
XLogP5.41
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.11
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-(diethylamino)ethyl]urea?
The IUPAC name of 1-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-(diethylamino)ethyl]urea (CID 122187994) is 1-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-(diethylamino)ethyl]urea.
What is the SMILES notation for 1-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-(diethylamino)ethyl]urea?
The canonical SMILES for 1-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-(diethylamino)ethyl]urea is CCN(CC)CCNC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1.
What is the InChIKey of 1-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-(diethylamino)ethyl]urea?
The InChIKey is KMPJGKNDCOTNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O3S2/c1-3-33(4-2)12-11-28-24(34)31-25-30-20-10-5-16(14-22(20)37-25)17-13-21(23(26)29-15-17)32-38(35,36)19-8-6-18(27)7-9-19/h5-10,13-15,32H,3-4,11-12H2,1-2H3,(H2,28,30,31,34).
What are the key properties of 1-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-(diethylamino)ethyl]urea?
1-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-(diethylamino)ethyl]urea has a molecular weight of 577.11 g/mol, XLogP of 5.41, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-(diethylamino)ethyl]urea is sourced from PubChem (CID 122187994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).