N-[4-(benzylamino)-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine

C16H13ClFN3S2 — CID 134601976

IUPACN-[4-(benzylamino)-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine
SMILESFc1cc(NCc2ccccc2)c(Cl)cc1SNc1cscn1
InChIInChI=1S/C16H13ClFN3S2/c17-12-6-15(23-21-16-9-22-10-20-16)13(18)7-14(12)19-8-11-4-2-1-3-5-11/h1-7,9-10,19,21H,8H2
InChIKeyPXBHFTJVNSFDID-UHFFFAOYSA-N
MW365.89 g/mol
LogP5.67
Rot. Bonds6

About N-[4-(benzylamino)-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine

N-[4-(benzylamino)-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine (PubChem CID 134601976) has the molecular formula C16H13ClFN3S2 and a molecular weight of 365.89 g/mol. Its IUPAC name is N-[4-(benzylamino)-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine.

Molecular Properties

Compound NameN-[4-(benzylamino)-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine
PubChem CID134601976
Molecular FormulaC16H13ClFN3S2
Molecular Weight365.89 g/mol
Exact Mass365.02
IUPAC NameN-[4-(benzylamino)-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine
SMILESFc1cc(NCc2ccccc2)c(Cl)cc1SNc1cscn1
InChIInChI=1S/C16H13ClFN3S2/c17-12-6-15(23-21-16-9-22-10-20-16)13(18)7-14(12)19-8-11-4-2-1-3-5-11/h1-7,9-10,19,21H,8H2
InChIKeyPXBHFTJVNSFDID-UHFFFAOYSA-N
XLogP5.67
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.89
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-2-fluoro-4-[[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine
CID 134602456
N-[5-chloro-2-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]sulfanyl-1,3-thiazol-4-amine
CID 134602275
N-[5-chloro-2-fluoro-4-(1-isoquinolin-8-ylethylamino)phenyl]sulfanyl-1,3-thiazol-4-amine
CID 134602131
N-[4-[(3-bromophenyl)methylamino]-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
CID 134602204
N-[4-(benzylamino)-5-bromo-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
CID 134601818
1-N-benzyl-4-chloro-5-fluorobenzene-1,2-diamine
CID 66079323
4-[[2-[2-(azetidin-1-yl)ethyl]phenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585910
2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-4-ylamino)sulfanylphenoxy]phenyl]propylamino]acetic acid
CID 135160441
2-chloro-5-fluoro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 107527417
4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 155562317
tert-butyl N-[5-chloro-4-[(2-chloro-6-methylphenyl)methylamino]-2-fluorophenyl]sulfanyl-N-(1,3-thiazol-4-yl)carbamate
CID 134602029
5-chloro-2-fluoro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60696679

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine?
The IUPAC name of N-[4-(benzylamino)-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine (CID 134601976) is N-[4-(benzylamino)-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine.
What is the SMILES notation for N-[4-(benzylamino)-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine?
The canonical SMILES for N-[4-(benzylamino)-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine is Fc1cc(NCc2ccccc2)c(Cl)cc1SNc1cscn1.
What is the InChIKey of N-[4-(benzylamino)-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine?
The InChIKey is PXBHFTJVNSFDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3S2/c17-12-6-15(23-21-16-9-22-10-20-16)13(18)7-14(12)19-8-11-4-2-1-3-5-11/h1-7,9-10,19,21H,8H2.
What are the key properties of N-[4-(benzylamino)-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine?
N-[4-(benzylamino)-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine has a molecular weight of 365.89 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylamino)-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine is sourced from PubChem (CID 134601976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).