8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid;tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate

C32H32Br2N4O7S2 — CID 159974961

IUPAC8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid;tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate
SMILESCC(C)N(NC(=O)OC(C)(C)C)C(=O)c1nc2c(s1)CCOc1cc(Br)ccc1-2.O=C(O)c1nc2c(s1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C20H24BrN3O4S.C12H8BrNO3S/c1-11(2)24(23-19(26)28-20(3,4)5)18(25)17-22-16-13-7-6-12(21)10-14(13)27-9-8-15(16)29-17;13-6-1-2-7-8(5-6)17-4-3-9-10(7)14-11(18-9)12(15)16/h6-7,10-11H,8-9H2,1-5H3,(H,23,26);1-2,5H,3-4H2,(H,15,16)
InChIKeyOFAMMRKOTXZMKD-UHFFFAOYSA-N
MW808.57 g/mol
LogP8.00
Rot. Bonds3

About 8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid;tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate

8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid;tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate (PubChem CID 159974961) has the molecular formula C32H32Br2N4O7S2 and a molecular weight of 808.57 g/mol. Its IUPAC name is 8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid;tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate.

Molecular Properties

Compound Name8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid;tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate
PubChem CID159974961
Molecular FormulaC32H32Br2N4O7S2
Molecular Weight808.57 g/mol
Exact Mass806.01
IUPAC Name8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid;tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate
SMILESCC(C)N(NC(=O)OC(C)(C)C)C(=O)c1nc2c(s1)CCOc1cc(Br)ccc1-2.O=C(O)c1nc2c(s1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C20H24BrN3O4S.C12H8BrNO3S/c1-11(2)24(23-19(26)28-20(3,4)5)18(25)17-22-16-13-7-6-12(21)10-14(13)27-9-8-15(16)29-17;13-6-1-2-7-8(5-6)17-4-3-9-10(7)14-11(18-9)12(15)16/h6-7,10-11H,8-9H2,1-5H3,(H,23,26);1-2,5H,3-4H2,(H,15,16)
InChIKeyOFAMMRKOTXZMKD-UHFFFAOYSA-N
XLogP8.00
TPSA140.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.57
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid;tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate?
The IUPAC name of 8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid;tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate (CID 159974961) is 8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid;tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate.
What is the SMILES notation for 8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid;tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate?
The canonical SMILES for 8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid;tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate is CC(C)N(NC(=O)OC(C)(C)C)C(=O)c1nc2c(s1)CCOc1cc(Br)ccc1-2.O=C(O)c1nc2c(s1)CCOc1cc(Br)ccc1-2.
What is the InChIKey of 8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid;tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate?
The InChIKey is OFAMMRKOTXZMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O4S.C12H8BrNO3S/c1-11(2)24(23-19(26)28-20(3,4)5)18(25)17-22-16-13-7-6-12(21)10-14(13)27-9-8-15(16)29-17;13-6-1-2-7-8(5-6)17-4-3-9-10(7)14-11(18-9)12(15)16/h6-7,10-11H,8-9H2,1-5H3,(H,23,26);1-2,5H,3-4H2,(H,15,16).
What are the key properties of 8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid;tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate?
8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid;tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate has a molecular weight of 808.57 g/mol, XLogP of 8.00, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid;tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate is sourced from PubChem (CID 159974961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).