[5-(6-bromo-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamic acid

C19H15BrN4O3S — CID 134304499

IUPAC[5-(6-bromo-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2cc(-c3nc4cc(Br)cc5c4n3CCCCO5)ccc2s1
InChIInChI=1S/C19H15BrN4O3S/c20-11-8-13-16-14(9-11)27-6-2-1-5-24(16)17(21-13)10-3-4-15-12(7-10)22-18(28-15)23-19(25)26/h3-4,7-9H,1-2,5-6H2,(H,22,23)(H,25,26)
InChIKeyMSORCPOZFTWANA-UHFFFAOYSA-N
MW459.33 g/mol
LogP5.34
Rot. Bonds2

About [5-(6-bromo-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamic acid

[5-(6-bromo-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamic acid (PubChem CID 134304499) has the molecular formula C19H15BrN4O3S and a molecular weight of 459.33 g/mol. Its IUPAC name is [5-(6-bromo-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-(6-bromo-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamic acid
PubChem CID134304499
Molecular FormulaC19H15BrN4O3S
Molecular Weight459.33 g/mol
Exact Mass458.00
IUPAC Name[5-(6-bromo-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2cc(-c3nc4cc(Br)cc5c4n3CCCCO5)ccc2s1
InChIInChI=1S/C19H15BrN4O3S/c20-11-8-13-16-14(9-11)27-6-2-1-5-24(16)17(21-13)10-3-4-15-12(7-10)22-18(28-15)23-19(25)26/h3-4,7-9H,1-2,5-6H2,(H,22,23)(H,25,26)
InChIKeyMSORCPOZFTWANA-UHFFFAOYSA-N
XLogP5.34
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.33
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [5-(6-bromo-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamic acid with MolForge

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Related Compounds

tert-butyl N-[6-(6-hydroxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamate
CID 126700041
(2S)-1-[2-(2-amino-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide
CID 126699960
(2S)-2-[[2-(3-amino-1,2,4-benzotriazin-7-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
CID 126699994
2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide
CID 42146333
(2R)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]propanamide
CID 126700663
(2R,3S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxamide
CID 126700511
[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 37144311
6-(6-ethoxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzothiazol-2-amine
CID 126700906
(2R)-2-[[2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
CID 140945604
(2S)-3-[2-(1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]-2-cyclopropylpropanamide
CID 159860941
(2S)-2-cyclopropyl-2-[(2-quinazolin-7-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]acetamide
CID 126700673
(2S)-2-cyclopropyl-2-[[2-(1-methyl-6-oxo-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
CID 126700497

Frequently Asked Questions

What is the IUPAC name of [5-(6-bromo-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamic acid?
The IUPAC name of [5-(6-bromo-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamic acid (CID 134304499) is [5-(6-bromo-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamic acid.
What is the SMILES notation for [5-(6-bromo-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamic acid?
The canonical SMILES for [5-(6-bromo-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamic acid is O=C(O)Nc1nc2cc(-c3nc4cc(Br)cc5c4n3CCCCO5)ccc2s1.
What is the InChIKey of [5-(6-bromo-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamic acid?
The InChIKey is MSORCPOZFTWANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O3S/c20-11-8-13-16-14(9-11)27-6-2-1-5-24(16)17(21-13)10-3-4-15-12(7-10)22-18(28-15)23-19(25)26/h3-4,7-9H,1-2,5-6H2,(H,22,23)(H,25,26).
What are the key properties of [5-(6-bromo-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamic acid?
[5-(6-bromo-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamic acid has a molecular weight of 459.33 g/mol, XLogP of 5.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-bromo-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamic acid is sourced from PubChem (CID 134304499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).