4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid

C14H13NO4S2 — CID 43664426

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CSc2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C14H13NO4S2/c16-14(17)13-15-9(8-21-13)7-20-10-2-3-11-12(6-10)19-5-1-4-18-11/h2-3,6,8H,1,4-5,7H2,(H,16,17)
InChIKeyWMVNIUSJAIWEOL-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.29
Rot. Bonds4

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid (PubChem CID 43664426) has the molecular formula C14H13NO4S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
PubChem CID43664426
Molecular FormulaC14H13NO4S2
Molecular Weight323.40 g/mol
Exact Mass323.03
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CSc2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C14H13NO4S2/c16-14(17)13-15-9(8-21-13)7-20-10-2-3-11-12(6-10)19-5-1-4-18-11/h2-3,6,8H,1,4-5,7H2,(H,16,17)
InChIKeyWMVNIUSJAIWEOL-UHFFFAOYSA-N
XLogP3.29
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid with MolForge

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2-carboxylic acid
CID 79566785
4-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid
CID 62645923
2-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3,4-thiadiazole
CID 115479668
2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentanoic acid
CID 115480116
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938
7-[2-(chloromethyl)prop-2-enylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 103066331
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-3-carboxylic acid
CID 43416927
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridazine-3-carboxylic acid
CID 115479664
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one
CID 113434087
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid
CID 119351117
1-(3-bromothiophen-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 55753805
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanoic acid
CID 115480122

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid (CID 43664426) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(CSc2ccc3c(c2)OCCCO3)cs1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid?
The InChIKey is WMVNIUSJAIWEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S2/c16-14(17)13-15-9(8-21-13)7-20-10-2-3-11-12(6-10)19-5-1-4-18-11/h2-3,6,8H,1,4-5,7H2,(H,16,17).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid has a molecular weight of 323.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 43664426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).