N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-thiazol-2-yl)aniline

C22H15N3S2 — CID 90070811

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-thiazol-2-yl)aniline
SMILESc1cc(Nc2cccc(-c3nc4ccccc4s3)c2)cc(-c2nccs2)c1
InChIInChI=1S/C22H15N3S2/c1-2-10-20-19(9-1)25-22(27-20)16-6-4-8-18(14-16)24-17-7-3-5-15(13-17)21-23-11-12-26-21/h1-14,24H
InChIKeyDNGMASMJAAAHAL-UHFFFAOYSA-N
MW385.52 g/mol
LogP6.83
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-thiazol-2-yl)aniline

N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-thiazol-2-yl)aniline (PubChem CID 90070811) has the molecular formula C22H15N3S2 and a molecular weight of 385.52 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-thiazol-2-yl)aniline.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-thiazol-2-yl)aniline
PubChem CID90070811
Molecular FormulaC22H15N3S2
Molecular Weight385.52 g/mol
Exact Mass385.07
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-thiazol-2-yl)aniline
SMILESc1cc(Nc2cccc(-c3nc4ccccc4s3)c2)cc(-c2nccs2)c1
InChIInChI=1S/C22H15N3S2/c1-2-10-20-19(9-1)25-22(27-20)16-6-4-8-18(14-16)24-17-7-3-5-15(13-17)21-23-11-12-26-21/h1-14,24H
InChIKeyDNGMASMJAAAHAL-UHFFFAOYSA-N
XLogP6.83
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.52
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-thiazol-2-yl)aniline?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-thiazol-2-yl)aniline (CID 90070811) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-thiazol-2-yl)aniline.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-thiazol-2-yl)aniline?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-thiazol-2-yl)aniline is c1cc(Nc2cccc(-c3nc4ccccc4s3)c2)cc(-c2nccs2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-thiazol-2-yl)aniline?
The InChIKey is DNGMASMJAAAHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3S2/c1-2-10-20-19(9-1)25-22(27-20)16-6-4-8-18(14-16)24-17-7-3-5-15(13-17)21-23-11-12-26-21/h1-14,24H.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-thiazol-2-yl)aniline?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-thiazol-2-yl)aniline has a molecular weight of 385.52 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-thiazol-2-yl)aniline is sourced from PubChem (CID 90070811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).