2-(2-chloro-5-methyl-5,6,7,8-tetrahydrochrysen-1-yl)-4,5-dihydro-1,3-thiazole

C22H20ClNS — CID 174542309

IUPAC2-(2-chloro-5-methyl-5,6,7,8-tetrahydrochrysen-1-yl)-4,5-dihydro-1,3-thiazole
SMILESCC1CC2=C(C=CCC2)c2ccc3c(C4=NCCS4)c(Cl)ccc3c21
InChIInChI=1S/C22H20ClNS/c1-13-12-14-4-2-3-5-15(14)16-6-7-18-17(20(13)16)8-9-19(23)21(18)22-24-10-11-25-22/h3,5-9,13H,2,4,10-12H2,1H3
InChIKeyPTQPTWKCJZZGQF-UHFFFAOYSA-N
MW365.93 g/mol
LogP6.60
Rot. Bonds1

About 2-(2-chloro-5-methyl-5,6,7,8-tetrahydrochrysen-1-yl)-4,5-dihydro-1,3-thiazole

2-(2-chloro-5-methyl-5,6,7,8-tetrahydrochrysen-1-yl)-4,5-dihydro-1,3-thiazole (PubChem CID 174542309) has the molecular formula C22H20ClNS and a molecular weight of 365.93 g/mol. Its IUPAC name is 2-(2-chloro-5-methyl-5,6,7,8-tetrahydrochrysen-1-yl)-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-(2-chloro-5-methyl-5,6,7,8-tetrahydrochrysen-1-yl)-4,5-dihydro-1,3-thiazole
PubChem CID174542309
Molecular FormulaC22H20ClNS
Molecular Weight365.93 g/mol
Exact Mass365.10
IUPAC Name2-(2-chloro-5-methyl-5,6,7,8-tetrahydrochrysen-1-yl)-4,5-dihydro-1,3-thiazole
SMILESCC1CC2=C(C=CCC2)c2ccc3c(C4=NCCS4)c(Cl)ccc3c21
InChIInChI=1S/C22H20ClNS/c1-13-12-14-4-2-3-5-15(14)16-6-7-18-17(20(13)16)8-9-19(23)21(18)22-24-10-11-25-22/h3,5-9,13H,2,4,10-12H2,1H3
InChIKeyPTQPTWKCJZZGQF-UHFFFAOYSA-N
XLogP6.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.93
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methyl-5,6,7,8-tetrahydrochrysen-1-yl)-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-(2-chloro-5-methyl-5,6,7,8-tetrahydrochrysen-1-yl)-4,5-dihydro-1,3-thiazole (CID 174542309) is 2-(2-chloro-5-methyl-5,6,7,8-tetrahydrochrysen-1-yl)-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-(2-chloro-5-methyl-5,6,7,8-tetrahydrochrysen-1-yl)-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-(2-chloro-5-methyl-5,6,7,8-tetrahydrochrysen-1-yl)-4,5-dihydro-1,3-thiazole is CC1CC2=C(C=CCC2)c2ccc3c(C4=NCCS4)c(Cl)ccc3c21.
What is the InChIKey of 2-(2-chloro-5-methyl-5,6,7,8-tetrahydrochrysen-1-yl)-4,5-dihydro-1,3-thiazole?
The InChIKey is PTQPTWKCJZZGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNS/c1-13-12-14-4-2-3-5-15(14)16-6-7-18-17(20(13)16)8-9-19(23)21(18)22-24-10-11-25-22/h3,5-9,13H,2,4,10-12H2,1H3.
What are the key properties of 2-(2-chloro-5-methyl-5,6,7,8-tetrahydrochrysen-1-yl)-4,5-dihydro-1,3-thiazole?
2-(2-chloro-5-methyl-5,6,7,8-tetrahydrochrysen-1-yl)-4,5-dihydro-1,3-thiazole has a molecular weight of 365.93 g/mol, XLogP of 6.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methyl-5,6,7,8-tetrahydrochrysen-1-yl)-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 174542309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).