1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(4-fluorophenyl)urea

C20H13ClFN3OS2 — CID 163364546

IUPAC1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
InChIInChI=1S/C20H13ClFN3OS2/c21-15-11-14(24-19(26)23-13-7-5-12(22)6-8-13)9-10-17(15)27-20-25-16-3-1-2-4-18(16)28-20/h1-11H,(H2,23,24,26)
InChIKeyMMRDBTKPZRBJSN-UHFFFAOYSA-N
MW429.93 g/mol
LogP6.88
Rot. Bonds4

About 1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(4-fluorophenyl)urea

1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(4-fluorophenyl)urea (PubChem CID 163364546) has the molecular formula C20H13ClFN3OS2 and a molecular weight of 429.93 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(4-fluorophenyl)urea
PubChem CID163364546
Molecular FormulaC20H13ClFN3OS2
Molecular Weight429.93 g/mol
Exact Mass429.02
IUPAC Name1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
InChIInChI=1S/C20H13ClFN3OS2/c21-15-11-14(24-19(26)23-13-7-5-12(22)6-8-13)9-10-17(15)27-20-25-16-3-1-2-4-18(16)28-20/h1-11H,(H2,23,24,26)
InChIKeyMMRDBTKPZRBJSN-UHFFFAOYSA-N
XLogP6.88
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.93
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea
CID 163364545
methyl N-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloroanilino]carbamate
CID 155908019
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 7756911
2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 46268724
2-[[6-[(3-chloro-4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 46268732
1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2,5-difluorophenyl)urea
CID 46381187
(1S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]ethanol
CID 63813808
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 2621082
1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(4-fluorophenyl)urea
CID 46381228
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea
CID 46381124
1-[4-[4-(1,3-benzothiazol-2-ylamino)phenoxy]phenyl]-3-(3,4-dichlorophenyl)urea
CID 155806670

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(4-fluorophenyl)urea (CID 163364546) is 1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(4-fluorophenyl)urea?
The InChIKey is MMRDBTKPZRBJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3OS2/c21-15-11-14(24-19(26)23-13-7-5-12(22)6-8-13)9-10-17(15)27-20-25-16-3-1-2-4-18(16)28-20/h1-11H,(H2,23,24,26).
What are the key properties of 1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(4-fluorophenyl)urea?
1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(4-fluorophenyl)urea has a molecular weight of 429.93 g/mol, XLogP of 6.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 163364546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).