1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea

C15H13ClF3N3OS — CID 127029762

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C15H13ClF3N3OS/c16-10-6-5-8(7-9(10)15(17,18)19)20-13(23)22-14-21-11-3-1-2-4-12(11)24-14/h5-7H,1-4H2,(H2,20,21,22,23)
InChIKeyMHBVTCRBAFPRPN-UHFFFAOYSA-N
MW375.80 g/mol
LogP5.34
Rot. Bonds2

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (PubChem CID 127029762) has the molecular formula C15H13ClF3N3OS and a molecular weight of 375.80 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
PubChem CID127029762
Molecular FormulaC15H13ClF3N3OS
Molecular Weight375.80 g/mol
Exact Mass375.04
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C15H13ClF3N3OS/c16-10-6-5-8(7-9(10)15(17,18)19)20-13(23)22-14-21-11-3-1-2-4-12(11)24-14/h5-7H,1-4H2,(H2,20,21,22,23)
InChIKeyMHBVTCRBAFPRPN-UHFFFAOYSA-N
XLogP5.34
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.80
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 4857704
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CID 20966659
1-[4-(pyridin-4-ylmethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 166183768
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 71790110
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 110372029
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-4-hydroxyphenyl)urea
CID 53465158
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluoro-6-methylpyrimidin-2-yl)urea
CID 135312538
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-ethenylurea
CID 108909133
1-(4-amino-2-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 127573768

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (CID 127029762) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The InChIKey is MHBVTCRBAFPRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3OS/c16-10-6-5-8(7-9(10)15(17,18)19)20-13(23)22-14-21-11-3-1-2-4-12(11)24-14/h5-7H,1-4H2,(H2,20,21,22,23).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea has a molecular weight of 375.80 g/mol, XLogP of 5.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 127029762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).