5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxylic acid;hydrochloride

C15H21ClN2O3S3 — CID 10047091

IUPAC5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxylic acid;hydrochloride
SMILESCC(C)(C)NCC(O)CSc1nc(-c2ccc(C(=O)O)s2)cs1.Cl
InChIInChI=1S/C15H20N2O3S3.ClH/c1-15(2,3)16-6-9(18)7-21-14-17-10(8-22-14)11-4-5-12(23-11)13(19)20;/h4-5,8-9,16,18H,6-7H2,1-3H3,(H,19,20);1H
InChIKeyRJBBSKAVMSJUNJ-UHFFFAOYSA-N
MW409.00 g/mol
LogP3.83
Rot. Bonds7

About 5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxylic acid;hydrochloride

5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxylic acid;hydrochloride (PubChem CID 10047091) has the molecular formula C15H21ClN2O3S3 and a molecular weight of 409.00 g/mol. Its IUPAC name is 5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxylic acid;hydrochloride
PubChem CID10047091
Molecular FormulaC15H21ClN2O3S3
Molecular Weight409.00 g/mol
Exact Mass408.04
IUPAC Name5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxylic acid;hydrochloride
SMILESCC(C)(C)NCC(O)CSc1nc(-c2ccc(C(=O)O)s2)cs1.Cl
InChIInChI=1S/C15H20N2O3S3.ClH/c1-15(2,3)16-6-9(18)7-21-14-17-10(8-22-14)11-4-5-12(23-11)13(19)20;/h4-5,8-9,16,18H,6-7H2,1-3H3,(H,19,20);1H
InChIKeyRJBBSKAVMSJUNJ-UHFFFAOYSA-N
XLogP3.83
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.00
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxylic acid;hydrochloride?
The IUPAC name of 5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxylic acid;hydrochloride (CID 10047091) is 5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxylic acid;hydrochloride?
The canonical SMILES for 5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxylic acid;hydrochloride is CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(=O)O)s2)cs1.Cl.
What is the InChIKey of 5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxylic acid;hydrochloride?
The InChIKey is RJBBSKAVMSJUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S3.ClH/c1-15(2,3)16-6-9(18)7-21-14-17-10(8-22-14)11-4-5-12(23-11)13(19)20;/h4-5,8-9,16,18H,6-7H2,1-3H3,(H,19,20);1H.
What are the key properties of 5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxylic acid;hydrochloride?
5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxylic acid;hydrochloride has a molecular weight of 409.00 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 10047091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).