2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid

C19H23NO2S2 — CID 3025936

IUPAC2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1cc2c(cc1Sc1ncc(C(=O)O)s1)C(C)(C)CCC2(C)C
InChIInChI=1S/C19H23NO2S2/c1-11-8-12-13(19(4,5)7-6-18(12,2)3)9-14(11)23-17-20-10-15(24-17)16(21)22/h8-10H,6-7H2,1-5H3,(H,21,22)
InChIKeyMFXZCSFIVCAYBX-UHFFFAOYSA-N
MW361.53 g/mol
LogP5.65
Rot. Bonds3

About 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid

2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 3025936) has the molecular formula C19H23NO2S2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
PubChem CID3025936
Molecular FormulaC19H23NO2S2
Molecular Weight361.53 g/mol
Exact Mass361.12
IUPAC Name2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1cc2c(cc1Sc1ncc(C(=O)O)s1)C(C)(C)CCC2(C)C
InChIInChI=1S/C19H23NO2S2/c1-11-8-12-13(19(4,5)7-6-18(12,2)3)9-14(11)23-17-20-10-15(24-17)16(21)22/h8-10H,6-7H2,1-5H3,(H,21,22)
InChIKeyMFXZCSFIVCAYBX-UHFFFAOYSA-N
XLogP5.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid (CID 3025936) is 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid is Cc1cc2c(cc1Sc1ncc(C(=O)O)s1)C(C)(C)CCC2(C)C.
What is the InChIKey of 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is MFXZCSFIVCAYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S2/c1-11-8-12-13(19(4,5)7-6-18(12,2)3)9-14(11)23-17-20-10-15(24-17)16(21)22/h8-10H,6-7H2,1-5H3,(H,21,22).
What are the key properties of 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 361.53 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 3025936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).