1-(5-methyl-1,3-thiazol-2-yl)-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea

C22H21N3OS — CID 112824708

IUPAC1-(5-methyl-1,3-thiazol-2-yl)-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea
SMILESCc1cnc(NC(=O)NCC2CC3c4ccccc4C2c2ccccc23)s1
InChIInChI=1S/C22H21N3OS/c1-13-11-24-22(27-13)25-21(26)23-12-14-10-19-15-6-2-4-8-17(15)20(14)18-9-5-3-7-16(18)19/h2-9,11,14,19-20H,10,12H2,1H3,(H2,23,24,25,26)
InChIKeyGCTGZFQZWFKIFY-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.87
Rot. Bonds3

About 1-(5-methyl-1,3-thiazol-2-yl)-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea

1-(5-methyl-1,3-thiazol-2-yl)-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea (PubChem CID 112824708) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 1-(5-methyl-1,3-thiazol-2-yl)-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea.

Molecular Properties

Compound Name1-(5-methyl-1,3-thiazol-2-yl)-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea
PubChem CID112824708
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name1-(5-methyl-1,3-thiazol-2-yl)-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea
SMILESCc1cnc(NC(=O)NCC2CC3c4ccccc4C2c2ccccc23)s1
InChIInChI=1S/C22H21N3OS/c1-13-11-24-22(27-13)25-21(26)23-12-14-10-19-15-6-2-4-8-17(15)20(14)18-9-5-3-7-16(18)19/h2-9,11,14,19-20H,10,12H2,1H3,(H2,23,24,25,26)
InChIKeyGCTGZFQZWFKIFY-UHFFFAOYSA-N
XLogP4.87
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(5-methyl-1,3-thiazol-2-yl)-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,3-thiazol-2-yl)-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea?
The IUPAC name of 1-(5-methyl-1,3-thiazol-2-yl)-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea (CID 112824708) is 1-(5-methyl-1,3-thiazol-2-yl)-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea.
What is the SMILES notation for 1-(5-methyl-1,3-thiazol-2-yl)-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea?
The canonical SMILES for 1-(5-methyl-1,3-thiazol-2-yl)-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea is Cc1cnc(NC(=O)NCC2CC3c4ccccc4C2c2ccccc23)s1.
What is the InChIKey of 1-(5-methyl-1,3-thiazol-2-yl)-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea?
The InChIKey is GCTGZFQZWFKIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-13-11-24-22(27-13)25-21(26)23-12-14-10-19-15-6-2-4-8-17(15)20(14)18-9-5-3-7-16(18)19/h2-9,11,14,19-20H,10,12H2,1H3,(H2,23,24,25,26).
What are the key properties of 1-(5-methyl-1,3-thiazol-2-yl)-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea?
1-(5-methyl-1,3-thiazol-2-yl)-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea has a molecular weight of 375.50 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,3-thiazol-2-yl)-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea is sourced from PubChem (CID 112824708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).