iodo-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]methanol

C13H16IN3O3S — CID 163815671

IUPACiodo-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]methanol
SMILESCOc1ccc(N2CCOCC2)c2sc(NC(O)I)nc12
InChIInChI=1S/C13H16IN3O3S/c1-19-9-3-2-8(17-4-6-20-7-5-17)11-10(9)15-13(21-11)16-12(14)18/h2-3,12,18H,4-7H2,1H3,(H,15,16)
InChIKeyNRCOWBHUCCXNOS-UHFFFAOYSA-N
MW421.26 g/mol
LogP2.26
Rot. Bonds4

About iodo-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]methanol

iodo-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]methanol (PubChem CID 163815671) has the molecular formula C13H16IN3O3S and a molecular weight of 421.26 g/mol. Its IUPAC name is iodo-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]methanol.

Molecular Properties

Compound Nameiodo-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]methanol
PubChem CID163815671
Molecular FormulaC13H16IN3O3S
Molecular Weight421.26 g/mol
Exact Mass421.00
IUPAC Nameiodo-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]methanol
SMILESCOc1ccc(N2CCOCC2)c2sc(NC(O)I)nc12
InChIInChI=1S/C13H16IN3O3S/c1-19-9-3-2-8(17-4-6-20-7-5-17)11-10(9)15-13(21-11)16-12(14)18/h2-3,12,18H,4-7H2,1H3,(H,15,16)
InChIKeyNRCOWBHUCCXNOS-UHFFFAOYSA-N
XLogP2.26
TPSA66.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.26
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 22283227
(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
CID 22283121
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide
CID 86584913
1-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea
CID 10172866
4-(18F)fluoro-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 162675230
1-[2-(dimethylamino)ethyl]-3-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
CID 22283206
4-hydroxy-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxamide
CID 11618368
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methyloctanamide
CID 142252388
(4-hydroxycyclohexyl) N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamate
CID 11361800
methyl 6-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamoylamino]hexanoate
CID 175024604
4-methoxy-7-morpholin-4-yl-N-pyridin-4-yl-1,3-benzothiazole-2-carboxamide
CID 21137064
methyl N-[2-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-piperidin-4-ylethyl]carbamate
CID 87471895

Frequently Asked Questions

What is the IUPAC name of iodo-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]methanol?
The IUPAC name of iodo-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]methanol (CID 163815671) is iodo-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]methanol.
What is the SMILES notation for iodo-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]methanol?
The canonical SMILES for iodo-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]methanol is COc1ccc(N2CCOCC2)c2sc(NC(O)I)nc12.
What is the InChIKey of iodo-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]methanol?
The InChIKey is NRCOWBHUCCXNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3O3S/c1-19-9-3-2-8(17-4-6-20-7-5-17)11-10(9)15-13(21-11)16-12(14)18/h2-3,12,18H,4-7H2,1H3,(H,15,16).
What are the key properties of iodo-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]methanol?
iodo-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]methanol has a molecular weight of 421.26 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iodo-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]methanol is sourced from PubChem (CID 163815671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).