[5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone

C17H12Cl2N2OS — CID 168580354

IUPAC[5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1NCc1cnc(Cl)s1
InChIInChI=1S/C17H12Cl2N2OS/c18-12-6-7-15(20-9-13-10-21-17(19)23-13)14(8-12)16(22)11-4-2-1-3-5-11/h1-8,10,20H,9H2
InChIKeyOJONFNKFQHTENK-UHFFFAOYSA-N
MW363.27 g/mol
LogP5.29
Rot. Bonds5

About [5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone

[5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone (PubChem CID 168580354) has the molecular formula C17H12Cl2N2OS and a molecular weight of 363.27 g/mol. Its IUPAC name is [5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone
PubChem CID168580354
Molecular FormulaC17H12Cl2N2OS
Molecular Weight363.27 g/mol
Exact Mass362.00
IUPAC Name[5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1NCc1cnc(Cl)s1
InChIInChI=1S/C17H12Cl2N2OS/c18-12-6-7-15(20-9-13-10-21-17(19)23-13)14(8-12)16(22)11-4-2-1-3-5-11/h1-8,10,20H,9H2
InChIKeyOJONFNKFQHTENK-UHFFFAOYSA-N
XLogP5.29
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.27
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenyl]-phenylmethanone
CID 168580202
4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579723
2-(2-benzoyl-4-chloroanilino)acetate
CID 4162627
[5-chloro-2-(prop-2-ynylamino)phenyl]-phenylmethanone
CID 528283
1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone
CID 168580944
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-cyclopropylbenzamide
CID 168579845
[5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone
CID 526490
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168580143
1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone
CID 168582868
2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579944
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-phenylaniline
CID 168582121
[5-chloro-2-(methoxyamino)phenyl]-phenylmethanone
CID 145356956

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone?
The IUPAC name of [5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone (CID 168580354) is [5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone.
What is the SMILES notation for [5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone?
The canonical SMILES for [5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone is O=C(c1ccccc1)c1cc(Cl)ccc1NCc1cnc(Cl)s1.
What is the InChIKey of [5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone?
The InChIKey is OJONFNKFQHTENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2OS/c18-12-6-7-15(20-9-13-10-21-17(19)23-13)14(8-12)16(22)11-4-2-1-3-5-11/h1-8,10,20H,9H2.
What are the key properties of [5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone?
[5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone has a molecular weight of 363.27 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone is sourced from PubChem (CID 168580354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).