3-(1,3-benzothiazol-2-yl)-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(furan-2-yl)thiophene-2,4-diamine

C22H13ClF3N3OS2 — CID 2385338

IUPAC3-(1,3-benzothiazol-2-yl)-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(furan-2-yl)thiophene-2,4-diamine
SMILESNc1c(-c2ccco2)sc(Nc2cc(C(F)(F)F)ccc2Cl)c1-c1nc2ccccc2s1
InChIInChI=1S/C22H13ClF3N3OS2/c23-12-8-7-11(22(24,25)26)10-14(12)29-21-17(18(27)19(32-21)15-5-3-9-30-15)20-28-13-4-1-2-6-16(13)31-20/h1-10,29H,27H2
InChIKeyKCSHFYBZITWFGA-UHFFFAOYSA-N
MW491.95 g/mol
LogP8.28
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(furan-2-yl)thiophene-2,4-diamine

3-(1,3-benzothiazol-2-yl)-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(furan-2-yl)thiophene-2,4-diamine (PubChem CID 2385338) has the molecular formula C22H13ClF3N3OS2 and a molecular weight of 491.95 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(furan-2-yl)thiophene-2,4-diamine.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(furan-2-yl)thiophene-2,4-diamine
PubChem CID2385338
Molecular FormulaC22H13ClF3N3OS2
Molecular Weight491.95 g/mol
Exact Mass491.01
IUPAC Name3-(1,3-benzothiazol-2-yl)-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(furan-2-yl)thiophene-2,4-diamine
SMILESNc1c(-c2ccco2)sc(Nc2cc(C(F)(F)F)ccc2Cl)c1-c1nc2ccccc2s1
InChIInChI=1S/C22H13ClF3N3OS2/c23-12-8-7-11(22(24,25)26)10-14(12)29-21-17(18(27)19(32-21)15-5-3-9-30-15)20-28-13-4-1-2-6-16(13)31-20/h1-10,29H,27H2
InChIKeyKCSHFYBZITWFGA-UHFFFAOYSA-N
XLogP8.28
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.95
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(furan-2-yl)thiophene-2,4-diamine?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(furan-2-yl)thiophene-2,4-diamine (CID 2385338) is 3-(1,3-benzothiazol-2-yl)-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(furan-2-yl)thiophene-2,4-diamine.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(furan-2-yl)thiophene-2,4-diamine?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(furan-2-yl)thiophene-2,4-diamine is Nc1c(-c2ccco2)sc(Nc2cc(C(F)(F)F)ccc2Cl)c1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(furan-2-yl)thiophene-2,4-diamine?
The InChIKey is KCSHFYBZITWFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3N3OS2/c23-12-8-7-11(22(24,25)26)10-14(12)29-21-17(18(27)19(32-21)15-5-3-9-30-15)20-28-13-4-1-2-6-16(13)31-20/h1-10,29H,27H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(furan-2-yl)thiophene-2,4-diamine?
3-(1,3-benzothiazol-2-yl)-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(furan-2-yl)thiophene-2,4-diamine has a molecular weight of 491.95 g/mol, XLogP of 8.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(furan-2-yl)thiophene-2,4-diamine is sourced from PubChem (CID 2385338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).