N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide

C19H13Cl2FN6OS2 — CID 1405230

IUPACN-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccc(F)cc1)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C19H13Cl2FN6OS2/c20-15-6-1-11(8-16(15)21)7-14-9-23-18(31-14)24-17(29)10-30-19-25-26-27-28(19)13-4-2-12(22)3-5-13/h1-6,8-9H,7,10H2,(H,23,24,29)
InChIKeyNQTHBEACMWRIIY-UHFFFAOYSA-N
MW495.39 g/mol
LogP4.89
Rot. Bonds7

About N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide

N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 1405230) has the molecular formula C19H13Cl2FN6OS2 and a molecular weight of 495.39 g/mol. Its IUPAC name is N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID1405230
Molecular FormulaC19H13Cl2FN6OS2
Molecular Weight495.39 g/mol
Exact Mass494.00
IUPAC NameN-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccc(F)cc1)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C19H13Cl2FN6OS2/c20-15-6-1-11(8-16(15)21)7-14-9-23-18(31-14)24-17(29)10-30-19-25-26-27-28(19)13-4-2-12(22)3-5-13/h1-6,8-9H,7,10H2,(H,23,24,29)
InChIKeyNQTHBEACMWRIIY-UHFFFAOYSA-N
XLogP4.89
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.39
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-(2,5-dichlorobenzyl)-1,3-thiazol-2-yl]-2-[(1-phenyl-1H-tetraazol-5-yl)sulfanyl]acetamide
CID 1034406
N-[5-(2-Chloro-benzyl)-thiazol-2-yl]-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 992929
N-[5-(3,4-Dichloro-benzyl)-thiazol-2-yl]-2-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 1096286
N-[5-(2,3-dichlorobenzyl)-1,3-thiazol-2-yl]-2-[(1-phenyl-1H-tetrazol-5-yl)thio]acetamide
CID 1306437
N-[5-(2-chlorobenzyl)-1,3-thiazol-2-yl]-2-{[1-(4-methylphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide
CID 2237660
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CID 44594981
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CID 1151952
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(tetrazol-1-yl)benzamide
CID 7465196
2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]-N-{5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2-yl}acetamide
CID 2031841
2-[1-(3-Chloro-4-methyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-thiazol-2-yl-acetamide
CID 581574
2-[5-(2-chlorophenyl)-4-prop-2-enyl(1,2,4-triazol-3-ylthio)]-N-{5-[(4-fluoroph enyl)methyl](1,3-thiazol-2-yl)}acetamide
CID 1187759
N-{5-[(2-chlorophenyl)methyl](1,3-thiazol-2-yl)}-2-[5-(4-fluorophenyl)-4-prop-2-enyl(1,2,4-triazol-3-ylthio)]acetamide
CID 1187760

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide (CID 1405230) is N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide is O=C(CSc1nnnn1-c1ccc(F)cc1)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1.
What is the InChIKey of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is NQTHBEACMWRIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2FN6OS2/c20-15-6-1-11(8-16(15)21)7-14-9-23-18(31-14)24-17(29)10-30-19-25-26-27-28(19)13-4-2-12(22)3-5-13/h1-6,8-9H,7,10H2,(H,23,24,29).
What are the key properties of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 495.39 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 1405230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).